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ID: ALA2298762
Max Phase: Preclinical
Molecular Formula: C16H21N3O
Molecular Weight: 271.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CCC(C/C1=N/NC(=O)c1ccncc1)C2(C)C
Standard InChI: InChI=1S/C16H21N3O/c1-15(2)12-4-7-16(15,3)13(10-12)18-19-14(20)11-5-8-17-9-6-11/h5-6,8-9,12H,4,7,10H2,1-3H3,(H,19,20)/b18-13-
Standard InChI Key: DRRCYXTXGVMYGZ-AQTBWJFISA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
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: 3.01 | #Rotatable Bonds: 2 |
| 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: 3.04 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.28 |
References
| 1. 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):