US9125913, 102

ID: ALA3985319

PubChem CID: 67226422

Max Phase: Preclinical

Molecular Formula: C47H54ClN7O6S

Molecular Weight: 880.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCCC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C47H54ClN7O6S/c1-47(2)19-17-34(40(31-47)33-9-11-35(48)12-10-33)32-53-25-27-54(28-26-53)36-13-15-39(45(29-36)61-44-8-5-7-41-38(44)18-21-50-41)46(56)51-62(59,60)37-14-16-42(43(30-37)55(57)58)49-20-6-24-52-22-3-4-23-52/h5,7-16,18,21,29-30,49-50H,3-4,6,17,19-20,22-28,31-32H2,1-2H3,(H,51,56)

Standard InChI Key:  IIKYWYNMTFUCFU-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  48   1  50  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3985319

   4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 880.51

Molecular Weight (Monoisotopic): 879.3545

AlogP: 9.32

#Rotatable Bonds: 15

Polar Surface Area: 153.15

Molecular Species: ZWITTERION

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.15

CX Basic pKa: 9.32

CX LogP: 7.82

CX LogD: 7.04

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: -1.08

References

1.  (2015)  Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, 

Source

Source(1):

• BindingDB Database