ID: ALA3664499
Chembl Id: CHEMBL3664499
PubChem CID: 58218248
Max Phase: Preclinical
Molecular Formula: C21H27N3O6S
Molecular Weight: 449.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(COCCCC2(NS(=O)(=O)c3cccc(OCC4CC4)c3)CC2)c(=O)[nH]1
Standard InChI: InChI=1S/C21H27N3O6S/c25-19-7-11-24(20(26)22-19)15-29-12-2-8-21(9-10-21)23-31(27,28)18-4-1-3-17(13-18)30-14-16-5-6-16/h1,3-4,7,11,13,16,23H,2,5-6,8-10,12,14-15H2,(H,22,25,26)
Standard InChI Key: WWJTVFHWOYQYFA-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: 449.53 | Molecular Weight (Monoisotopic): 449.1621 | AlogP: 1.59 | #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: 9.52 | CX Basic pKa: ┄ | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -0.92 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
