ID: ALA543106
Chembl Id: CHEMBL543106
PubChem CID: 45260607
Max Phase: Preclinical
Molecular Formula: C8H15Cl2N3O
Molecular Weight: 167.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)C(N)Cc1c[nH]cn1.Cl.Cl
Standard InChI: InChI=1S/C8H13N3O.2ClH/c1-2-8(12)7(9)3-6-4-10-5-11-6;;/h4-5,7H,2-3,9H2,1H3,(H,10,11);2*1H
Standard InChI Key: BJFUUUMFGINSPV-UHFFFAOYSA-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: 167.21 | Molecular Weight (Monoisotopic): 167.1059 | AlogP: 0.26 | #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: 13.09 | CX Basic pKa: 7.55 | CX LogP: 0.02 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.68 | Np Likeness Score: 0.07 |
| 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):
