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Compounds
ALA2089288

(+)-4-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)-N-(((1R,2R,5R)-1,5,6,6-tetramethylbicyclo[3.1.1]heptan-2-yl)methylsulfonyl)benzamide

ID: ALA2089288

Chembl Id: CHEMBL2089288

PubChem CID: 70687107

Max Phase: Preclinical

Molecular Formula: C36H44ClN3O3S

Molecular Weight: 634.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)[C@]2(C)CC[C@@H](CS(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)[C@@]1(C)C2

Standard InChI: InChI=1S/C36H44ClN3O3S/c1-34(2)35(3)18-17-29(36(34,4)25-35)24-44(42,43)38-33(41)27-11-15-31(16-12-27)40-21-19-39(20-22-40)23-28-7-5-6-8-32(28)26-9-13-30(37)14-10-26/h5-16,29H,17-25H2,1-4H3,(H,38,41)/t29-,35+,36+/m0/s1

Standard InChI Key: YAIFIQIAZOILGN-BXQIBZSOSA-N

Alternative Forms

Parent:

ALA2089288
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1R,2R,5R)-1,5,6,6-tetramethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]benzamide

Associated Targets(Human)

BCL2 Tclin Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer (28 Activities)

Discover Target: BCL2

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

BCL2L1 Tchem Bcl-xL/BAK (60 Activities)

Discover Target: BCL2L1

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

MCL1 Tchem MCL1-BAK1 complex (39 Activities)

Discover Target: MCL1

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 634.29	Molecular Weight (Monoisotopic): 633.2792	AlogP: 7.24	#Rotatable Bonds: 8
Polar Surface Area: 69.72	Molecular Species: ACID	HBA: 5	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.08	CX Basic pKa: 8.35	CX LogP: 6.01	CX LogD: 6.08
Aromatic Rings: 3	Heavy Atoms: 44	QED Weighted: 0.28	Np Likeness Score: -0.58

References

1. Yusuff N, Doré M, Joud C, Visser M, Springer C, Xie X, Herlihy K, Porter D, Touré BB.. (2012) Lipophilic Isosteres of a π-π Stacking Interaction: New Inhibitors of the Bcl-2-Bak Protein-Protein Interaction., 3 (7): [PMID:24900514] [10.1021/ml300095a]

Source

Source(1):

Scientific Literature