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ID: ALA572895
Max Phase: Preclinical
Molecular Formula: C16H21N3O
Molecular Weight: 271.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccncc1
Standard InChI: InChI=1S/C16H21N3O/c1-13(2)5-4-6-14(3)7-12-18-19-16(20)15-8-10-17-11-9-15/h5,7-12H,4,6H2,1-3H3,(H,19,20)/b14-7+,18-12+
Standard InChI Key: VUWWQNVEGHTKMH-JWMVAZSTSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Mycolicibacterium smegmatis 8003 Activities
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Mycobacteroides chelonae 540 Activities
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Mycobacterium xenopi 84 Activities
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Mycobacterium intracellulare 1532 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: 271.36 | Molecular Weight (Monoisotopic): 271.1685 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 3.12 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: 0.00 |
References
| 1. Hearn MJ, Cynamon MH, Chen MF, Coppins R, Davis J, Joo-On Kang H, Noble A, Tu-Sekine B, Terrot MS, Trombino D, Thai M, Webster ER, Wilson R.. (2009) Preparation and antitubercular activities in vitro and in vivo of novel Schiff bases of isoniazid., 44 (10): [PMID:19524330] [10.1016/j.ejmech.2009.05.009] |
| 2. Bhat MA, Al-Omar MA. (2013) Synthesis, characterization, and in vitro anti-Mycobacterium tuberculosis activity of terpene Schiff bases, 22 (9): [10.1007/s00044-012-0458-3] |
Source
Source(1):