ID: ALA3273657
Chembl Id: CHEMBL3273657
Cas Number: 60722-73-8
PubChem CID: 308586
Max Phase: Preclinical
Molecular Formula: C13H15N3OS
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccnc(SCCCOc2ccccc2)n1
Standard InChI: InChI=1S/C13H15N3OS/c14-12-7-8-15-13(16-12)18-10-4-9-17-11-5-2-1-3-6-11/h1-3,5-8H,4,9-10H2,(H2,14,15,16)
Standard InChI Key: DZAFSXYPQVMJIZ-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: 261.35 | Molecular Weight (Monoisotopic): 261.0936 | AlogP: 2.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.75 | CX LogP: 2.72 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -1.40 |
| 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):
