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ID: ALA496157
Max Phase: Preclinical
Molecular Formula: C16H15ClF3N3O
Molecular Weight: 357.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)nc1Cl
Standard InChI: InChI=1S/C16H15ClF3N3O/c1-15(2,3)12-13(17)23-11(8-21-12)14(24)22-10-6-4-5-9(7-10)16(18,19)20/h4-8H,1-3H3,(H,22,24)
Standard InChI Key: OITRXFQJXBGAQQ-UHFFFAOYSA-N
Associated Targets(non-human)
Chlorella vulgaris 142 Activities
Trichophyton mentagrophytes 4846 Activities
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Mycobacterium tuberculosis 203094 Activities
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Vero 26788 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: 357.76 | Molecular Weight (Monoisotopic): 357.0856 | AlogP: 4.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -1.83 |
References
| 1. Dolezal M, Dolezal M, Cmedlova P, Palek L, Vinsova J, Kunes J, Buchta V, Jampilek J, Kralova K.. (2008) Synthesis and antimycobacterial evaluation of substituted pyrazinecarboxamides., 43 (5): [PMID:17870211] [10.1016/j.ejmech.2007.07.013] |
Source
Source(1):