ID: ALA3637805
Chembl Id: CHEMBL3637805
PubChem CID: 4431837
Max Phase: Preclinical
Molecular Formula: C15H21NO3
Molecular Weight: 263.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNCC1COc2ccc(OC)cc2C1=O
Standard InChI: InChI=1S/C15H21NO3/c1-3-4-7-16-9-11-10-19-14-6-5-12(18-2)8-13(14)15(11)17/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3
Standard InChI Key: GTHFECLUXGSWER-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: 263.34 | Molecular Weight (Monoisotopic): 263.1521 | AlogP: 2.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.56 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 2.07 | CX LogD: 0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: 0.50 |
| 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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