ID: ALA3273654
Chembl Id: CHEMBL3273654
Cas Number: 60722-70-5
PubChem CID: 308583
Max Phase: Preclinical
Molecular Formula: C11H11N3S
Molecular Weight: 217.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccnc(SCc2ccccc2)n1
Standard InChI: InChI=1S/C11H11N3S/c12-10-6-7-13-11(14-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14)
Standard InChI Key: JLCHIORNNYBWFD-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: 217.30 | Molecular Weight (Monoisotopic): 217.0674 | AlogP: 2.35 | #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: 2.74 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: -1.50 |
| 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):
