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

ID: ALA2170848

PubChem CID: 71456996

Max Phase: Preclinical

Molecular Formula: C49H50ClF3N6O6S3

Molecular Weight: 1007.62

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](CCN6CCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C

Standard InChI: InChI=1S/C49H50ClF3N6O6S3/c1-33-45(48(60)61)46(47(56(33)2)34-12-14-36(50)15-13-34)35-8-6-9-40(30-35)59-28-26-58(27-29-59)39-18-16-37(17-19-39)55-68(64,65)42-20-21-43(44(31-42)67(62,63)49(51,52)53)54-38(22-25-57-23-7-24-57)32-66-41-10-4-3-5-11-41/h3-6,8-21,30-31,38,54-55H,7,22-29,32H2,1-2H3,(H,60,61)/t38-/m1/s1

Standard InChI Key: AGZRUDZQXOKXMC-KXQOOQHDSA-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: 1007.62	Molecular Weight (Monoisotopic): 1006.2595	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)-4-(3-(4-(4-(4-(4-(Azetidin-1-yl)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonamido)phenyl)-piperazin-1-yl)phenyl)-5-(4-chlorophenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source