| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2089285
Max Phase: Preclinical
Molecular Formula: C34H38ClN3O4S
Molecular Weight: 620.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CC[C@]1(CS(=O)(=O)NC(=O)c1ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)C(=O)C2
Standard InChI: InChI=1S/C34H38ClN3O4S/c1-33(2)27-15-16-34(33,31(39)21-27)23-43(41,42)36-32(40)25-9-13-29(14-10-25)38-19-17-37(18-20-38)22-26-5-3-4-6-30(26)24-7-11-28(35)12-8-24/h3-14,27H,15-23H2,1-2H3,(H,36,40)/t27?,34-/m0/s1
Standard InChI Key: YJLDKNZQDIPLRH-YVFWDZQLSA-N
Associated Targets(Human)
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer 28 Activities
MCL1-BAK1 complex 39 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 620.21 | Molecular Weight (Monoisotopic): 619.2272 | AlogP: 5.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.79 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 8.35 | CX LogP: 4.84 | CX LogD: 4.90 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.34 | Np Likeness Score: -0.73 |
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):