ID: ALA538257
Chembl Id: CHEMBL538257
PubChem CID: 45264614
Max Phase: Preclinical
Molecular Formula: C13H18Cl2N4O
Molecular Weight: 244.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.Nc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1
Standard InChI: InChI=1S/C13H16N4O.2ClH/c14-10-3-1-9(2-4-10)5-13(18)12(15)6-11-7-16-8-17-11;;/h1-4,7-8,12H,5-6,14-15H2,(H,16,17);2*1H/t12-;;/m0../s1
Standard InChI Key: SGHKBETZSCEMLT-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: 244.30 | Molecular Weight (Monoisotopic): 244.1324 | AlogP: 0.67 | #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: 0.32 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -0.13 |
| 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):
