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ID: ALA5274922
Max Phase: Preclinical
Molecular Formula: C18H21F3N2O
Molecular Weight: 338.37
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCCCCC1)c1cc2ccc(C(F)(F)F)cc2[nH]1
Standard InChI: InChI=1S/C18H21F3N2O/c19-18(20,21)13-9-8-12-10-16(23-15(12)11-13)17(24)22-14-6-4-2-1-3-5-7-14/h8-11,14,23H,1-7H2,(H,22,24)
Standard InChI Key: NCGUBQSCPXRLCU-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis 1746 Activities
Mycobacterium tuberculosis 203094 Activities
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Vero C1008 1716 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 338.37 | Molecular Weight (Monoisotopic): 338.1606 | AlogP: 5.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.18 |
References
| 1. Tan YJ, Li M, Gunawan GA, Nyantakyi SA, Dick T, Go ML, Lam Y.. (2021) Amide-Amine Replacement in Indole-2-carboxamides Yields Potent Mycobactericidal Agents with Improved Water Solubility., 12 (5.0): [PMID:34055215] [10.1021/acsmedchemlett.0c00588] |
Source
Source(1):