ID: ALA3659895
Chembl Id: CHEMBL3659895
PubChem CID: 44544450
Max Phase: Preclinical
Molecular Formula: C19H24FN3O6S
Molecular Weight: 441.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(COCCCS(=O)(=O)NCc2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1
Standard InChI: InChI=1S/C19H24FN3O6S/c20-16-5-4-15(10-17(16)29-12-14-2-3-14)11-21-30(26,27)9-1-8-28-13-23-7-6-18(24)22-19(23)25/h4-7,10,14,21H,1-3,8-9,11-13H2,(H,22,24,25)
Standard InChI Key: YMLSRXUBLKDSRY-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: 441.48 | Molecular Weight (Monoisotopic): 441.1370 | AlogP: 0.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 119.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.67 | CX Basic pKa: ┄ | CX LogP: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.40 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
