ID: ALA542872
Chembl Id: CHEMBL542872
PubChem CID: 45260600
Max Phase: Preclinical
Molecular Formula: C8H10Cl2F5N3O
Molecular Weight: 257.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C8H8F5N3O.2ClH/c9-7(10,8(11,12)13)6(17)5(14)1-4-2-15-3-16-4;;/h2-3,5H,1,14H2,(H,15,16);2*1H/t5-;;/m0../s1
Standard InChI Key: ZPGFOFARUJPIDM-XRIGFGBMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 257.16 | Molecular Weight (Monoisotopic): 257.0588 | AlogP: 1.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.05 | CX Basic pKa: 7.37 | CX LogP: 1.15 | CX LogD: 0.86 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.32 |
| 1. Dancer JE, Ford MJ, Hamilton K, Kilkelly M, Lindell SD, O'Mahony MJ, Saville-Stones EA. (1996) Synthesis of potent inhibitors of histidinol dehydrogenase, 6 (17): [10.1016/0960-894X(96)00384-8] |
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