ID: ALA379116
Chembl Id: CHEMBL379116
PubChem CID: 136043838
Max Phase: Preclinical
Molecular Formula: C21H17N3O3
Molecular Weight: 359.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(Oc2ccc(NC(=O)c3ccc4c[nH]nc4c3O)cc2)cc1
Standard InChI: InChI=1S/C21H17N3O3/c1-13-2-7-16(8-3-13)27-17-9-5-15(6-10-17)23-21(26)18-11-4-14-12-22-24-19(14)20(18)25/h2-12,25H,1H3,(H,22,24)(H,23,26)
Standard InChI Key: URMGSJXLSFBNTA-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 |
|---|
| Molecular Weight: 359.39 | Molecular Weight (Monoisotopic): 359.1270 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.24 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.36 | CX Basic pKa: 0.40 | CX LogP: 4.45 | CX LogD: 3.42 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.05 |
| 1. Bolgunas S, Clark DA, Hanna WS, Mauvais PA, Pember SO.. (2006) Potent inhibitors of the Qi site of the mitochondrial respiration complex III., 49 (15): [PMID:16854082] [10.1021/jm060408s] |
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