ID: ALA3273653
Chembl Id: CHEMBL3273653
Cas Number: 60722-69-2
PubChem CID: 308588
Max Phase: Preclinical
Molecular Formula: C9H15N3S
Molecular Weight: 197.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCSc1nccc(N)n1
Standard InChI: InChI=1S/C9H15N3S/c1-2-3-4-7-13-9-11-6-5-8(10)12-9/h5-6H,2-4,7H2,1H3,(H2,10,11,12)
Standard InChI Key: YDXNHJSCPMFPQC-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: 197.31 | Molecular Weight (Monoisotopic): 197.0987 | AlogP: 2.34 | #Rotatable Bonds: 5 |
| 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: 5.75 | CX LogP: 2.79 | CX LogD: 2.78 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.45 | Np Likeness Score: -1.22 |
| 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):
