| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3637824
Max Phase: Preclinical
Molecular Formula: C25H24N6O2
Molecular Weight: 440.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-c2ccc(NC[C@H]3CC[C@]4(CC3)CN(c3cccnn3)C(=O)O4)nc2)c1
Standard InChI: InChI=1S/C25H24N6O2/c26-14-19-3-1-4-20(13-19)21-6-7-22(28-16-21)27-15-18-8-10-25(11-9-18)17-31(24(32)33-25)23-5-2-12-29-30-23/h1-7,12-13,16,18H,8-11,15,17H2,(H,27,28)/t18-,25-
Standard InChI Key: IUVPMHZRMHZWPW-YGFACIEFSA-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 |
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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: 440.51 | Molecular Weight (Monoisotopic): 440.1961 | AlogP: 4.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.13 | CX LogP: 3.42 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.12 |
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):