US9125913, 214

ID: ALA3985947

PubChem CID: 53262256

Max Phase: Preclinical

Molecular Formula: C49H56ClN7O6S

Molecular Weight: 906.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C49H56ClN7O6S/c1-49(2)19-15-36(43(30-49)34-5-7-37(50)8-6-34)32-55-23-25-56(26-24-55)39-9-12-42(47(28-39)63-40-10-13-44-35(27-40)16-20-51-44)48(58)53-64(61,62)41-11-14-45(46(29-41)57(59)60)52-38-17-21-54(22-18-38)31-33-3-4-33/h5-14,16,20,27-29,33,38,51-52H,3-4,15,17-19,21-26,30-32H2,1-2H3,(H,53,58)

Standard InChI Key:  VEMYLWICDPYFKM-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  50   1  52  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3985947

   4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-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: 906.55

Molecular Weight (Monoisotopic): 905.3701

AlogP: 9.71

#Rotatable Bonds: 14

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: 9.27

CX LogP: 8.15

CX LogD: 7.36

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.07

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