ID: ALA3273640
Chembl Id: CHEMBL3273640
Cas Number: 22919-46-6
PubChem CID: 309336
Max Phase: Preclinical
Molecular Formula: C7H11N3O
Molecular Weight: 153.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCn1ccc(N)nc1=O
Standard InChI: InChI=1S/C7H11N3O/c1-2-4-10-5-3-6(8)9-7(10)11/h3,5H,2,4H2,1H3,(H2,8,9,11)
Standard InChI Key: VJRRVOYOJYNVAK-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: 153.19 | Molecular Weight (Monoisotopic): 153.0902 | AlogP: 0.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.13 | CX LogD: -0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.66 | Np Likeness Score: -0.69 |
| 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):
