(R)-5-(4-Chlorophenyl)-4-(3-(4-(4-(4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrophenylsulfonamido)-phenyl)piperazin-1-yl)phenyl)-1-ethyl-2-methyl-N-(methylsulfonyl)-1H-pyrrole-3-carboxamide

ID: ALA2325763

Cas Number: 1391108-11-4

PubChem CID: 56933430

Max Phase: Preclinical

Molecular Formula: C49H55ClN8O7S3

Molecular Weight: 999.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: BM-1075 | BM-1075|CHEMBL2325763|SCHEMBL19367398|DTXSID101098215|BDBM50427812|1391108-11-4|5-(4-Chlorophenyl)-4-[3-[4-[4-[[[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl]amino]phenyl]-1-piperazinyl]phenyl]-1-ethyl-2-methyl-N-(methylsulfonyl)-1H-pyrrole-3-carboxamide

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

Molfile:  

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M  CHG  2  21   1  23  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2325763

   5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-ethyl-2-methyl-N-methylsulfonylpyrrole-3-carboxamide

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: 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