ID: ALA3273641
Chembl Id: CHEMBL3273641
Cas Number: 60722-53-4
PubChem CID: 308582
Max Phase: Preclinical
Molecular Formula: C9H15N3O
Molecular Weight: 181.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CCn1ccc(N)nc1=O
Standard InChI: InChI=1S/C9H15N3O/c1-7(2)3-5-12-6-4-8(10)11-9(12)13/h4,6-7H,3,5H2,1-2H3,(H2,10,11,13)
Standard InChI Key: KRSDZOKXVJTOTD-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: 181.24 | Molecular Weight (Monoisotopic): 181.1215 | AlogP: 0.87 | #Rotatable Bonds: 3 |
| 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: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.75 | Np Likeness Score: -0.41 |
| 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):
