ID: ALA2089289
Chembl Id: CHEMBL2089289
PubChem CID: 70693383
Max Phase: Preclinical
Molecular Formula: C36H42ClN3O3S
Molecular Weight: 632.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C36H42ClN3O3S/c37-32-9-5-29(6-10-32)34-4-2-1-3-31(34)25-39-14-16-40(17-15-39)33-11-7-30(8-12-33)35(41)38-44(42,43)18-13-36-22-26-19-27(23-36)21-28(20-26)24-36/h1-12,26-28H,13-25H2,(H,38,41)
Standard InChI Key: ADQWEIHPMXLYGX-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: 632.27 | Molecular Weight (Monoisotopic): 631.2635 | AlogP: 7.00 | #Rotatable Bonds: 9 |
| 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: 5.76 | CX LogD: 5.82 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.28 | Np Likeness Score: -1.03 |
| 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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