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ID: ALA1822843
Max Phase: Preclinical
Molecular Formula: C14H12ClF3N4O4
Molecular Weight: 392.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)c(Cl)c1)C2
Standard InChI: InChI=1S/C14H12ClF3N4O4/c15-10-3-8(1-2-11(10)26-14(16,17)18)4-19-9-5-21-6-12(22(23)24)20-13(21)25-7-9/h1-3,6,9,19H,4-5,7H2/t9-/m0/s1
Standard InChI Key: YWHVDRNFDAJFCH-VIFPVBQESA-N
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
ddn Putative uncharacterized protein (49 Activities)
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Liver (8163 Activities)
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Mus musculus (284745 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: 392.72 | Molecular Weight (Monoisotopic): 392.0499 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.90 | CX LogP: 4.42 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -1.15 |
References
| 1. Cherian J, Choi I, Nayyar A, Manjunatha UH, Mukherjee T, Lee YS, Boshoff HI, Singh R, Ha YH, Goodwin M, Lakshminarayana SB, Niyomrattanakit P, Jiricek J, Ravindran S, Dick T, Keller TH, Dartois V, Barry CE.. (2011) Structure-activity relationships of antitubercular nitroimidazoles. 3. Exploration of the linker and lipophilic tail of ((s)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-(4-trifluoromethoxybenzyl)amine (6-amino PA-824)., 54 (16): [PMID:21755942] [10.1021/jm1010644] |
Source
Source(1):