| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3637813
Max Phase: Preclinical
Molecular Formula: C22H25N3OS
Molecular Weight: 379.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC1c1ccc(CN2CCc3nc(Nc4ccccc4)sc3CC2)o1
Standard InChI: InChI=1S/C22H25N3OS/c1-15-13-18(15)20-8-7-17(26-20)14-25-11-9-19-21(10-12-25)27-22(24-19)23-16-5-3-2-4-6-16/h2-8,15,18H,9-14H2,1H3,(H,23,24)
Standard InChI Key: YLAZLYWDRKNILS-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 379.53 | Molecular Weight (Monoisotopic): 379.1718 | AlogP: 5.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.17 | CX LogP: 4.88 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.83 |
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):