(R)-N-(4-(4-(3-(2-(4-Chlorophenyl)-1,5-dimethyl-1H-pyrrol-3-yl)phenyl)piperazin-1-yl)phenyl)-4-((4-(dimethylamino)-1-(phenylthio)butan-2-yl)amino)-3-nitrobenzenesulfonamide

ID: ALA2159738

PubChem CID: 60169705

Max Phase: Preclinical

Molecular Formula: C46H50ClN7O4S2

Molecular Weight: 864.54

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C

Standard InChI: InChI=1S/C46H50ClN7O4S2/c1-33-29-43(46(51(33)4)34-13-15-36(47)16-14-34)35-9-8-10-40(30-35)53-27-25-52(26-28-53)39-19-17-37(18-20-39)49-60(57,58)42-21-22-44(45(31-42)54(55)56)48-38(23-24-50(2)3)32-59-41-11-6-5-7-12-41/h5-22,29-31,38,48-49H,23-28,32H2,1-4H3/t38-/m1/s1

Standard InChI Key: IUURYJVPFGWYCA-KXQOOQHDSA-N

Molfile:

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M  CHG  2  43   1  45  -1
M  END

Associated Targets(Human)

NCI-H1963 (107 Activities)

Explore this target

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

NCI-H1417 (138 Activities)

Explore this target

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

BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)

Discover Target: BCL2L1

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: 864.54	Molecular Weight (Monoisotopic): 863.3054	AlogP: 9.88	#Rotatable Bonds: 16
Polar Surface Area: 115.99	Molecular Species: BASE	HBA: 10	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.42	CX Basic pKa: 9.41	CX LogP: 9.08	CX LogD: 8.14
Aromatic Rings: 6	Heavy Atoms: 60	QED Weighted: 0.06	Np Likeness Score: -1.47

References

1. Zhou H, Aguilar A, Chen J, Bai L, Liu L, Meagher JL, Yang CY, McEachern D, Cong X, Stuckey JA, Wang S.. (2012) Structure-based design of potent Bcl-2/Bcl-xL inhibitors with strong in vivo antitumor activity., 55 (13): [PMID:22747598] [10.1021/jm300608w]
2. 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]

(R)-N-(4-(4-(3-(2-(4-Chlorophenyl)-1,5-dimethyl-1H-pyrrol-3-yl)phenyl)piperazin-1-yl)phenyl)-4-((4-(dimethylamino)-1-(phenylthio)butan-2-yl)amino)-3-nitrobenzenesulfonamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source