ID: ALA3273647
Chembl Id: CHEMBL3273647
Cas Number: 60722-64-7
PubChem CID: 308516
Max Phase: Preclinical
Molecular Formula: C10H8ClN3O
Molecular Weight: 221.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccnc(Oc2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C10H8ClN3O/c11-7-1-3-8(4-2-7)15-10-13-6-5-9(12)14-10/h1-6H,(H2,12,13,14)
Standard InChI Key: KZLLLUBJEUISLY-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: 221.65 | Molecular Weight (Monoisotopic): 221.0356 | AlogP: 2.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.93 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.85 | Np Likeness Score: -1.04 |
| 1. Ward AD, Baker BR.. (1977) Irreversible enzyme inhibitors. 200. Active-site-directed inhibitors of deoxycytidine kinase., 20 (1): [PMID:189030] [10.1021/jm00211a018] |
Source(1):
