ID: ALA540286
Chembl Id: CHEMBL540286
PubChem CID: 44307637
Max Phase: Preclinical
Molecular Formula: C13H16BrCl2N3O
Molecular Weight: 308.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(Br)c1
Standard InChI: InChI=1S/C13H14BrN3O.2ClH/c14-10-3-1-2-9(4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,15H2,(H,16,17);2*1H/t12-;;/m0../s1
Standard InChI Key: MNRZEZJMFKPCHG-LTCKWSDVSA-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: 308.18 | Molecular Weight (Monoisotopic): 307.0320 | AlogP: 1.85 | #Rotatable Bonds: 5 |
| 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: 13.09 | CX Basic pKa: 7.54 | CX LogP: 1.92 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: -0.52 |
| 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] |
Source(1):
