| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3637812
Max Phase: Preclinical
Molecular Formula: C25H26FN7O2
Molecular Weight: 475.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(Cc2nnc(-c3ccnc(Nc4ccc(OCCN5CCOCC5)cc4)n3)[nH]2)cc1
Standard InChI: InChI=1S/C25H26FN7O2/c26-19-3-1-18(2-4-19)17-23-30-24(32-31-23)22-9-10-27-25(29-22)28-20-5-7-21(8-6-20)35-16-13-33-11-14-34-15-12-33/h1-10H,11-17H2,(H,27,28,29)(H,30,31,32)
Standard InChI Key: ANMZTQHJGKKCTO-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Mycobacterium tuberculosis H37Rv 422 Activities
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Mycobacterium tuberculosis variant bovis 1746 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 475.53 | Molecular Weight (Monoisotopic): 475.2132 | AlogP: 3.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 101.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.99 | CX Basic pKa: 6.53 | CX LogP: 3.24 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.64 |
References
| 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] |
Source
Source(1):