US9125913, 249

ID: ALA3984191

PubChem CID: 87315520

Max Phase: Preclinical

Molecular Formula: C48H54ClN7O8S

Molecular Weight: 924.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(N4CCOCC4)C3)CC2)cc1Oc1ccc2[nH]ccc2c1

Standard InChI:  InChI=1S/C48H54ClN7O8S/c49-37-3-1-34(2-4-37)42-9-5-38(55-21-25-63-26-22-55)27-36(42)32-53-17-19-54(20-18-53)39-6-10-43(47(29-39)64-40-7-11-44-35(28-40)13-16-50-44)48(57)52-65(60,61)41-8-12-45(46(30-41)56(58)59)51-31-33-14-23-62-24-15-33/h1-4,6-8,10-13,16,28-30,33,38,50-51H,5,9,14-15,17-27,31-32H2,(H,52,57)

Standard InChI Key:  KQYJGMPTUNIRII-UHFFFAOYSA-N

Molfile:  

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M  CHG  2   1  -1   2   1
M  END

Alternative Forms

1. Parent:

   

   ALA3984191

   4-(4-{[2-(4-Chlorophenyl)-5-morpholin-4-ylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-2-(1h-indol-5-yloxy)-n-({3-nitro-4-[(tetrahydro-2h-pyran-4-ylmethyl)amino]phenyl}sulfonyl)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: 924.52

Molecular Weight (Monoisotopic): 923.3443

AlogP: 7.94

#Rotatable Bonds: 14

Polar Surface Area: 171.61

Molecular Species: ACID

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 8.01

CX LogP: 6.26

CX LogD: 5.95

Aromatic Rings: 5

Heavy Atoms: 65

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