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

ID: ALA2170846

PubChem CID: 71451661

Max Phase: Preclinical

Molecular Formula: C48H50ClF3N6O6S3

Molecular Weight: 995.61

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

Standard InChI: InChI=1S/C48H50ClF3N6O6S3/c1-32-44(47(59)60)45(46(56(32)4)33-13-15-35(49)16-14-33)34-9-8-10-39(29-34)58-27-25-57(26-28-58)38-19-17-36(18-20-38)54-67(63,64)41-21-22-42(43(30-41)66(61,62)48(50,51)52)53-37(23-24-55(2)3)31-65-40-11-6-5-7-12-40/h5-22,29-30,37,53-54H,23-28,31H2,1-4H3,(H,59,60)/t37-/m1/s1

Standard InChI Key: KTZZLEDQJJPACQ-DIPNUNPCSA-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

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

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: 995.61	Molecular Weight (Monoisotopic): 994.2595	AlogP: 9.96	#Rotatable Bonds: 17
Polar Surface Area: 144.29	Molecular Species: ACID	HBA: 11	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.23	CX Basic pKa: 7.88	CX LogP: 7.28	CX LogD: 7.18
Aromatic Rings: 6	Heavy Atoms: 67	QED Weighted: 0.08	Np Likeness Score: -1.19

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)-4-(3-(4-(4-(4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonamido)phenyl)piperazin-1-yl)-phenyl)-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