ID: ALA2170835

Max Phase: Preclinical

Molecular Formula: C51H54ClF3N6O7S3

Molecular Weight: 1051.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C

Standard InChI:  InChI=1S/C51H54ClF3N6O7S3/c1-34-47(50(63)64)48(49(58(34)2)35-11-13-37(52)14-12-35)36-7-6-8-41(31-36)61-29-27-60(28-30-61)40-17-15-38(16-18-40)57-71(67,68)44-19-20-45(46(32-44)70(65,66)51(53,54)55)56-39(33-69-43-9-4-3-5-10-43)21-24-59-25-22-42(62)23-26-59/h3-20,31-32,39,42,56-57,62H,21-30,33H2,1-2H3,(H,63,64)/t39-/m1/s1

Standard InChI Key:  FWNNLNVSDTXPTH-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: 1051.68

Molecular Weight (Monoisotopic): 1050.2857

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Chen J, Zhou H, Aguilar A, Liu L, Bai L, McEachern D, Yang CY, Meagher JL, Stuckey JA, Wang S..  (2012)  Structure-based discovery of BM-957 as a potent small-molecule inhibitor of Bcl-2 and Bcl-xL capable of achieving complete tumor regression.,  55  (19): [PMID:23030453] [10.1021/jm3010306]

Source

Source(1):

• Scientific Literature