ID: ALA3273658
Chembl Id: CHEMBL3273658
Cas Number: 60722-74-9
PubChem CID: 71400357
Max Phase: Preclinical
Molecular Formula: C14H11N3S
Molecular Weight: 253.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccnc(Sc2ccc3ccccc3c2)n1
Standard InChI: InChI=1S/C14H11N3S/c15-13-7-8-16-14(17-13)18-12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H2,15,16,17)
Standard InChI Key: LHVKJZQPAKXKDE-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: 253.33 | Molecular Weight (Monoisotopic): 253.0674 | AlogP: 3.36 | #Rotatable Bonds: 2 |
| 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: 5.12 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -1.02 |
| 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):
