PD138312 hydrochloride
CAS Number: 153566-55-3
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CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.HCl.HCl.HCl.HCl.HCl.C19H23N4O3F.C19H23N4O3F.C19H23N4O3F.C19H23N4O3F.C19H23N4O3F
Molecular Weight
374.415
Drug-likeness
2.5645
CAS
153566-55-3
InChI key
NDRONHOOWHOQRK-RCZGMFHHSA-N
SMILES
CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 153566-55-3 |
| Molecule Name | PD138312 hydrochloride |
| Molecular Formula | HCl.HCl.HCl.HCl.HCl.HCl.C19H23N4O3F.C19H23N4O3F.C19H23N4O3F.C19H23N4O3F.C19H23N4O3F |
| SMILES | CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F)N.CC(C)([C@H](CC1)CN1 |
| InChI | InChI=1S/5C19H23FN4O3.6ClH/c5*1-19(2,21)10-5-6-23(8-10)17-14(20)7-12-15(25)13(18(26)27)9-24(11-3-4-11)16(12)22-17;;;;;;/h5*7,9-11H,3-6,8,21H2,1-2H3,(H,26,27);6*1H/t5*10-;;;;;;/m00000....../s1 |
| InChI Key | NDRONHOOWHOQRK-RCZGMFHHSA-N |
| CanonicalSyTyLFy | 83e11a0918ebc699 |
| TotalMolweight | 2090.84 |
| Molecular Weight | 374.415 |
| MonoisotopicMass | 374.175419 |
| CLogP | -1.0081 |
| CLogS | -4.546 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 262.28 |
| Relative PSA | 0.2765 |
| PolarSurfaceArea | 99.76 |
| Drug-likeness | 2.5645 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.48148 |
| Molecula Flexibility | 0.34087 |
| Molecular Complexity | 0.9215 |
| Fragments | 11 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |