US9125913, 320

ID: ALA3987182

PubChem CID: 67226943

Max Phase: Preclinical

Molecular Formula: C43H44ClN7O6S

Molecular Weight: 822.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C43H44ClN7O6S/c1-43(2)17-15-30(36(27-43)29-7-9-31(44)10-8-29)28-49-21-23-50(24-22-49)32-11-13-35(41(25-32)57-40-6-3-5-37-34(40)16-20-47-37)42(52)48-58(55,56)33-12-14-38(46-19-4-18-45)39(26-33)51(53)54/h3,5-14,16,20,25-26,46-47H,4,15,17,19,21-24,27-28H2,1-2H3,(H,48,52)

Standard InChI Key:  JEROGKFKVZACNB-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  44   1  46  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3987182

   4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-cyanoethylamino)-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide

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: 822.39

Molecular Weight (Monoisotopic): 821.2762

AlogP: 8.75

#Rotatable Bonds: 13

Polar Surface Area: 173.70

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 7.96

CX LogP: 6.96

CX LogD: 7.09

Aromatic Rings: 5

Heavy Atoms: 58

QED Weighted: 0.06

Np Likeness Score: -1.09

References

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

Source

Source(1):

• BindingDB Database