US9125913, 114

ID: ALA3987116

PubChem CID: 53261695

Max Phase: Preclinical

Molecular Formula: C50H57ClN6O8S

Molecular Weight: 937.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3cc(OCCCN4CCCCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1

Standard InChI:  InChI=1S/C50H57ClN6O8S/c51-40-12-10-38(11-13-40)45-18-15-43(64-29-7-24-54-22-5-2-6-23-54)32-39(45)36-55-25-27-56(28-26-55)41-14-17-46(49(33-41)65-42-8-3-1-4-9-42)50(58)53-66(61,62)44-16-19-47(48(34-44)57(59)60)52-35-37-20-30-63-31-21-37/h1,3-4,8-19,32-34,37,52H,2,5-7,20-31,35-36H2,(H,53,58)

Standard InChI Key:  YINFYGDRRATERP-UHFFFAOYSA-N

Molfile:  

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M  CHG  2   1  -1   2   1
M  END

Alternative Forms

1. Parent:

   

   ALA3987116

   4-[4-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide

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: 937.56

Molecular Weight (Monoisotopic): 936.3647

AlogP: 9.24

#Rotatable Bonds: 18

Polar Surface Area: 155.82

Molecular Species: ZWITTERION

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 9.25

CX LogP: 7.93

CX LogD: 7.20

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.05

Np Likeness Score: -1.36

References

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

Source

Source(1):

• BindingDB Database