US9125913, 331

ID: ALA3985676

PubChem CID: 87315948

Max Phase: Preclinical

Molecular Formula: C48H51ClN6O6S2

Molecular Weight: 907.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCOCC5)c(-c5nccs5)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C48H51ClN6O6S2/c1-48(2)15-11-35(42(28-48)33-3-5-36(49)6-4-33)30-54-18-20-55(21-19-54)37-7-9-40(44(26-37)61-38-8-10-43-34(25-38)12-16-50-43)45(56)53-63(57,58)39-27-41(47-51-17-24-62-47)46(52-29-39)60-31-32-13-22-59-23-14-32/h3-10,12,16-17,24-27,29,32,50H,11,13-15,18-23,28,30-31H2,1-2H3,(H,53,56)

Standard InChI Key:  YDPGMDBSEGKBIR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3985676

   4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)pyridin-3-yl]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: 907.56

Molecular Weight (Monoisotopic): 906.3000

AlogP: 9.84

#Rotatable Bonds: 13

Polar Surface Area: 138.98

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.13

CX Basic pKa: 7.96

CX LogP: 7.45

CX LogD: 7.57

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.12

Np Likeness Score: -0.97

References

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

Source

Source(1):

• BindingDB Database