ID: ALA2325763

Max Phase: Preclinical

Molecular Formula: C49H55ClN8O7S3

Molecular Weight: 999.68

Molecule Type: Small molecule

Representations

Synonyms (1): BM-1075
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCn1c(C)c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C49H55ClN8O7S3/c1-6-57-34(2)46(49(59)53-67(5,62)63)47(48(57)35-15-17-37(50)18-16-35)36-11-10-12-41(31-36)56-29-27-55(28-30-56)40-21-19-38(20-22-40)52-68(64,65)43-23-24-44(45(32-43)58(60)61)51-39(25-26-54(3)4)33-66-42-13-8-7-9-14-42/h7-24,31-32,39,51-52H,6,25-30,33H2,1-5H3,(H,53,59)/t39-/m1/s1

Standard InChI Key:  FZCVTMMRUZXMLA-LDLOPFEMSA-N

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

Properties

Molecular Weight: 999.68

Molecular Weight (Monoisotopic): 998.3044

AlogP: 9.05

#Rotatable Bonds: 19

Polar Surface Area: 179.23

Molecular Species: ZWITTERION

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.05

CX Basic pKa: 9.41

CX LogP: 7.34

CX LogD: 7.32

Aromatic Rings: 6

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: -1.37

References

1. Aguilar A, Zhou H, Chen J, Liu L, Bai L, McEachern D, Yang CY, Meagher J, Stuckey J, Wang S..  (2013)  A potent and highly efficacious Bcl-2/Bcl-xL inhibitor.,  56  (7): [PMID:23448298] [10.1021/jm4001105]

Source

Source(1):

• Scientific Literature