ID: ALA2089291
Chembl Id: CHEMBL2089291
PubChem CID: 70693384
Max Phase: Preclinical
Molecular Formula: C34H39ClN4O3S
Molecular Weight: 619.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NS(=O)(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C34H39ClN4O3S/c35-30-9-5-27(6-10-30)32-4-2-1-3-29(32)23-38-13-15-39(16-14-38)31-11-7-28(8-12-31)33(40)36-43(41,42)37-34-20-24-17-25(21-34)19-26(18-24)22-34/h1-12,24-26,37H,13-23H2,(H,36,40)
Standard InChI Key: NEAFNKUKLVBCKW-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: 619.23 | Molecular Weight (Monoisotopic): 618.2431 | AlogP: 5.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.75 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.18 | CX Basic pKa: 8.34 | CX LogP: 4.75 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: -1.09 |
| 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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