ID: ALA3664449
Chembl Id: CHEMBL3664449
PubChem CID: 53232835
Max Phase: Preclinical
Molecular Formula: C18H22F3N3O6S
Molecular Weight: 465.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC(F)F)c1
Standard InChI: InChI=1S/C18H22F3N3O6S/c1-12(13-3-4-14(19)15(9-13)30-10-16(20)21)23-31(27,28)8-2-7-29-11-24-6-5-17(25)22-18(24)26/h3-6,9,12,16,23H,2,7-8,10-11H2,1H3,(H,22,25,26)/t12-/m1/s1
Standard InChI Key: AQPICWJFXMUEKT-GFCCVEGCSA-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: 465.45 | Molecular Weight (Monoisotopic): 465.1181 | AlogP: 1.36 | #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: 9.69 | CX Basic pKa: ┄ | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.46 | 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):
