ID: ALA3273643
Chembl Id: CHEMBL3273643
Cas Number: 60722-55-6
PubChem CID: 71400358
Max Phase: Preclinical
Molecular Formula: C12H13N3O2
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccn(CCOc2ccccc2)c(=O)n1
Standard InChI: InChI=1S/C12H13N3O2/c13-11-6-7-15(12(16)14-11)8-9-17-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,13,14,16)
Standard InChI Key: YCIHVHHJXPTNCS-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: 231.25 | Molecular Weight (Monoisotopic): 231.1008 | AlogP: 0.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.63 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -0.90 |
| 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):
