ID: ALA3273645
Chembl Id: CHEMBL3273645
Cas Number: 60722-57-8
PubChem CID: 308485
Max Phase: Preclinical
Molecular Formula: C14H17N3O
Molecular Weight: 243.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccn(CCCCc2ccccc2)c(=O)n1
Standard InChI: InChI=1S/C14H17N3O/c15-13-9-11-17(14(18)16-13)10-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9,11H,4-5,8,10H2,(H2,15,16,18)
Standard InChI Key: PUASYZXWYVOUAZ-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: 243.31 | Molecular Weight (Monoisotopic): 243.1372 | AlogP: 1.85 | #Rotatable Bonds: 5 |
| 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: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -0.51 |
| 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):
