ID: ALA3637807
Chembl Id: CHEMBL3637807
PubChem CID: 25659433
Max Phase: Preclinical
Molecular Formula: C9H3F3N8
Molecular Weight: 280.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ncn(-c2ccc3nnc(C(F)(F)F)n3n2)n1
Standard InChI: InChI=1S/C9H3F3N8/c10-9(11,12)8-16-15-6-1-2-7(18-20(6)8)19-4-14-5(3-13)17-19/h1-2,4H
Standard InChI Key: DWKQFRKKOQEXDI-UHFFFAOYSA-N
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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: 280.17 | Molecular Weight (Monoisotopic): 280.0433 | AlogP: 0.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -2.88 |
| 1. Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., . GSK Tres Cantos Follow-up TB Screening Data., [10.6019/CHEMBL3637782] |
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