ID: ALA378123
Chembl Id: CHEMBL378123
PubChem CID: 54680356
Max Phase: Preclinical
Molecular Formula: C19H12F3N3O3S
Molecular Weight: 419.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1sc2c[nH]nc2c1O
Standard InChI: InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-1-5-12(6-2-10)28-13-7-3-11(4-8-13)24-18(27)17-16(26)15-14(29-17)9-23-25-15/h1-9,26H,(H,23,25)(H,24,27)
Standard InChI Key: RXCNJHIALIMGAC-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: 419.38 | Molecular Weight (Monoisotopic): 419.0551 | AlogP: 5.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.24 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.34 | CX Basic pKa: ┄ | CX LogP: 4.54 | CX LogD: 3.39 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.44 |
| 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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