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ID: ALA2298770
Max Phase: Preclinical
Molecular Formula: C24H26F3N3O
Molecular Weight: 429.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CCC(C/C1=N\NC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C2(C)C
Standard InChI: InChI=1S/C24H26F3N3O/c1-22(2)15-11-12-23(22,3)20(14-15)29-30-21(31)18-9-4-5-10-19(18)28-17-8-6-7-16(13-17)24(25,26)27/h4-10,13,15,28H,11-12,14H2,1-3H3,(H,30,31)/b29-20+
Standard InChI Key: VPBZFTHCLLFUBR-ZTKZIYFRSA-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: 429.49 | Molecular Weight (Monoisotopic): 429.2028 | AlogP: 6.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.79 | CX Basic pKa: 0.90 | CX LogP: 7.45 | CX LogD: 7.45 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.84 |
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):