ID: ALA2089284
Chembl Id: CHEMBL2089284
PubChem CID: 70695487
Max Phase: Preclinical
Molecular Formula: C34H38ClN3O3S
Molecular Weight: 604.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C34H38ClN3O3S/c35-30-9-5-27(6-10-30)32-4-2-1-3-29(32)23-37-13-15-38(16-14-37)31-11-7-28(8-12-31)33(39)36-42(40,41)34-20-24-17-25(21-34)19-26(18-24)22-34/h1-12,24-26H,13-23H2,(H,36,39)
Standard InChI Key: OROHZFTYRMYNPK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 604.22 | Molecular Weight (Monoisotopic): 603.2322 | AlogP: 6.36 | #Rotatable Bonds: 7 |
| 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: 4.02 | CX Basic pKa: 8.35 | CX LogP: 5.44 | CX LogD: 5.50 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.34 | Np Likeness Score: -0.94 |
| 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] |
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