US9125913, 289

ID: ALA3985520

PubChem CID: 67226749

Max Phase: Preclinical

Molecular Formula: C46H50ClN5O8S

Molecular Weight: 868.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C46H50ClN5O8S/c1-46(2)18-14-33(39(28-46)32-6-8-34(47)9-7-32)29-50-20-22-51(23-21-50)35-10-12-38(44(26-35)60-42-5-3-4-40-37(42)15-19-48-40)45(53)49-61(56,57)36-11-13-43(41(27-36)52(54)55)59-30-31-16-24-58-25-17-31/h3-13,15,19,26-27,31,48H,14,16-18,20-25,28-30H2,1-2H3,(H,49,53)

Standard InChI Key:  ORKPNCUVXKYCRR-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  47   1  49  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3985520

   4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(oxan-4-ylmethoxy)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: 868.45

Molecular Weight (Monoisotopic): 867.3069

AlogP: 9.23

#Rotatable Bonds: 13

Polar Surface Area: 156.34

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.17

CX Basic pKa: 7.96

CX LogP: 7.33

CX LogD: 7.45

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.09

Np Likeness Score: -0.93

References

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

Source

Source(1):

• BindingDB Database