US9125913, 149

ID: ALA3983530

PubChem CID: 67225801

Max Phase: Preclinical

Molecular Formula: C44H48ClN7O6S

Molecular Weight: 838.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C44H48ClN7O6S/c1-49-21-18-33(19-22-49)47-40-16-14-35(28-41(40)52(54)55)59(56,57)48-44(53)38-15-13-34(27-43(38)58-42-8-4-7-39-37(42)17-20-46-39)51-25-23-50(24-26-51)29-31-5-2-3-6-36(31)30-9-11-32(45)12-10-30/h4,7-17,20,27-28,33,46-47H,2-3,5-6,18-19,21-26,29H2,1H3,(H,48,53)

Standard InChI Key:  FWBSYNQAEXSXIS-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  15   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3983530

   4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide

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: 838.43

Molecular Weight (Monoisotopic): 837.3075

AlogP: 8.30

#Rotatable Bonds: 12

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: 8.67

CX LogP: 6.50

CX LogD: 6.04

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: -1.16

References

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

Source

Source(1):

• BindingDB Database