US9125913, 195

ID: ALA3986974

PubChem CID: 53262005

Max Phase: Preclinical

Molecular Formula: C48H56ClN7O7S

Molecular Weight: 910.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCCO)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C48H56ClN7O7S/c1-48(2)19-15-34(41(31-48)33-7-9-35(49)10-8-33)32-54-24-26-55(27-25-54)37-11-13-40(46(29-37)63-45-6-3-5-42-39(45)16-20-50-42)47(58)52-64(61,62)38-12-14-43(44(30-38)56(59)60)51-36-17-22-53(23-18-36)21-4-28-57/h3,5-14,16,20,29-30,36,50-51,57H,4,15,17-19,21-28,31-32H2,1-2H3,(H,52,58)

Standard InChI Key:  QZAUECLCESWROF-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  50   1  52  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3986974

   4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-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: 910.54

Molecular Weight (Monoisotopic): 909.3650

AlogP: 8.69

#Rotatable Bonds: 15

Polar Surface Area: 173.38

Molecular Species: ZWITTERION

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.15

CX Basic pKa: 8.67

CX LogP: 6.46

CX LogD: 6.02

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.06

Np Likeness Score: -0.98

References

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

Source

Source(1):

• BindingDB Database