ID: ALA3273655
Chembl Id: CHEMBL3273655
Cas Number: 60722-71-6
PubChem CID: 308484
Max Phase: Preclinical
Molecular Formula: C11H10ClN3S
Molecular Weight: 251.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccnc(SCc2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C11H10ClN3S/c12-9-3-1-8(2-4-9)7-16-11-14-6-5-10(13)15-11/h1-6H,7H2,(H2,13,14,15)
Standard InChI Key: YDFRADMMKNLUDF-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: 251.74 | Molecular Weight (Monoisotopic): 251.0284 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.69 | CX LogP: 3.35 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: -1.73 |
| 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):
