ID: ALA544990
Chembl Id: CHEMBL544990
PubChem CID: 44307507
Max Phase: Preclinical
Molecular Formula: C13H17BrCl2N4O
Molecular Weight: 323.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.Nc1cc(CC(=O)[C@@H](N)Cc2c[nH]cn2)ccc1Br
Standard InChI: InChI=1S/C13H15BrN4O.2ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;/h1-3,6-7,12H,4-5,15-16H2,(H,17,18);2*1H/t12-;;/m0../s1
Standard InChI Key: OIQNXXCNBWFEDU-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: 323.19 | Molecular Weight (Monoisotopic): 322.0429 | AlogP: 1.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.09 | CX Basic pKa: 7.54 | CX LogP: 1.09 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.25 |
| 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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