ID: ALA379557
Chembl Id: CHEMBL379557
PubChem CID: 135423828
Max Phase: Preclinical
Molecular Formula: C19H14N4O3
Molecular Weight: 346.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2[nH]nnc2c1O
Standard InChI: InChI=1S/C19H14N4O3/c24-18-15(10-11-16-17(18)22-23-21-16)19(25)20-12-6-8-14(9-7-12)26-13-4-2-1-3-5-13/h1-11,24H,(H,20,25)(H,21,22,23)
Standard InChI Key: LUTKBALCXDXCTB-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 346.35 | Molecular Weight (Monoisotopic): 346.1066 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.13 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.89 | CX Basic pKa: 0.00 | CX LogP: 3.59 | CX LogD: 2.18 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.14 |
| 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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