(R)-5-(4-Chlorophenyl)-1,2-dimethyl-4-(3-(4-(4-(4-(4-morpholino-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)-phenylsulfonamido)phenyl)piperazin-1-yl)phenyl)-1H-pyrrole-3-carboxylic acid

ID: ALA2170847

PubChem CID: 71458861

Max Phase: Preclinical

Molecular Formula: C50H52ClF3N6O7S3

Molecular Weight: 1037.65

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C

Standard InChI: InChI=1S/C50H52ClF3N6O7S3/c1-34-46(49(61)62)47(48(57(34)2)35-11-13-37(51)14-12-35)36-7-6-8-41(31-36)60-25-23-59(24-26-60)40-17-15-38(16-18-40)56-70(65,66)43-19-20-44(45(32-43)69(63,64)50(52,53)54)55-39(21-22-58-27-29-67-30-28-58)33-68-42-9-4-3-5-10-42/h3-20,31-32,39,55-56H,21-30,33H2,1-2H3,(H,61,62)/t39-/m1/s1

Standard InChI Key: HEXLWCYATIWTTD-LDLOPFEMSA-N

Molfile:

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M  END

Associated Targets(Human)

NCI-H1417 (138 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 1037.65	Molecular Weight (Monoisotopic): 1036.2700	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	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]

(R)-5-(4-Chlorophenyl)-1,2-dimethyl-4-(3-(4-(4-(4-(4-morpholino-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)-phenylsulfonamido)phenyl)piperazin-1-yl)phenyl)-1H-pyrrole-3-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source