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

ID: ALA2170850

PubChem CID: 71449846

Max Phase: Preclinical

Molecular Formula: C51H54ClF3N6O6S3

Molecular Weight: 1035.68

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](CCN6CCCCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C

Standard InChI: InChI=1S/C51H54ClF3N6O6S3/c1-35-47(50(62)63)48(49(58(35)2)36-14-16-38(52)17-15-36)37-10-9-11-42(32-37)61-30-28-60(29-31-61)41-20-18-39(19-21-41)57-70(66,67)44-22-23-45(46(33-44)69(64,65)51(53,54)55)56-40(24-27-59-25-7-4-8-26-59)34-68-43-12-5-3-6-13-43/h3,5-6,9-23,32-33,40,56-57H,4,7-8,24-31,34H2,1-2H3,(H,62,63)/t40-/m1/s1

Standard InChI Key: MWYHHIIMXQLLQG-RRHRGVEJSA-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: 1035.68	Molecular Weight (Monoisotopic): 1034.2908	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-(1-(phenylthio)-4-(piperidin-1-yl)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