US9125913, 60

ID: ALA3983548

PubChem CID: 67227343

Max Phase: Preclinical

Molecular Formula: C37H34ClN3O5S

Molecular Weight: 668.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C37H34ClN3O5S/c1-45-31-16-18-33(19-17-31)47(43,44)39-37(42)35-20-15-30(25-36(35)46-32-8-3-2-4-9-32)41-23-21-40(22-24-41)26-28-7-5-6-10-34(28)27-11-13-29(38)14-12-27/h2-20,25H,21-24,26H2,1H3,(H,39,42)

Standard InChI Key:  NHOOMCROSFSDFP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3983548

   4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)sulfonyl-2-phenoxybenzamide

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: 668.22

Molecular Weight (Monoisotopic): 667.1908

AlogP: 7.25

#Rotatable Bonds: 10

Polar Surface Area: 88.18

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.18

CX Basic pKa: 8.24

CX LogP: 6.35

CX LogD: 6.43

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: -1.19

References

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

Source

Source(1):

• BindingDB Database