Menu

(3Z)-3-[[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Formula:C42H30N10O8S Mutagenic:high Tumorigenic:high Reproductive Effective:none (3Z)-3-[[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is not a drug-like molecule.
MolName(3Z)-3-[[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
MolecularFormulaC42H30N10O8S
SmilesNc(c(C(c1c2cccc1)=O)c(c(Nc(cc1)ccc1Nc1nc(Nc(cc3)ccc3N/N=C(/C=C3)\C=C(C(O)=O)C3=O)nc(Nc3ccccc3)n1)c1)C2=O)c1S(O)(=O)=O
InChIInChI=1S/C42H30N10O8S/c43-36-33(61(58,59)60)21-31(34-35(36)38(55)29-9-5-4-8-28(29)37(34)54)44-23-10-12-24(13-11-23)46-41-48-40(45-22-6-2-1-3-7-22)49-42(50-41)47-25-14-16-26(17-15-25)51-52-27-18-19-32(53)30(20-27)39(56)57/h1-21,44,51H,43H2,(H,56,57)(H,58,5
InChIKUVOVPMVINFDOOZ-UHFFFAOYSA-N
TotalMolweight834.828
Molweight834.828
MonoisotopicMass834.19688
CLogP5.9955
CLogS-10.1
H Acceptors18
H Donors8
TotalSurfaceArea593.62
Relative PSA0.37723
PolarSurfaceArea288.46
Druglikeness-4.3066
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.45902
Fragments1
Non HAtoms61
NonCHAtoms19
Electronegative Atoms19
Rotatable Bond12
Rings Closures8
Small Rings8
Aromatic Rings6
Aromatic Atoms36
Sp3Atoms4
Symmetricatoms7
Amines2
Aromatic Amines2
Aromatic Nitrogens3
BasicNitrogens3
AcidicOxygens2
StereoCon

Request More Details | (3Z)-3-[[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments