ID: ALA307302
Chembl Id: CHEMBL307302
Cas Number: 23784-15-8
PubChem CID: 152657
Max Phase: Preclinical
Molecular Formula: C6H9N3O
Molecular Weight: 139.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H](C=O)Cc1c[nH]cn1
Standard InChI: InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
Standard InChI Key: VYOIELONWKIZJS-YFKPBYRVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 139.16 | Molecular Weight (Monoisotopic): 139.0746 | AlogP: -0.52 | #Rotatable Bonds: 3 |
| 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: 7.51 | CX LogP: -1.17 | CX LogD: -1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.55 | Np Likeness Score: 0.36 |
| 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):
