ID: ALA3664405
Chembl Id: CHEMBL3664405
PubChem CID: 44544452
Max Phase: Preclinical
Molecular Formula: C20H27N3O6S
Molecular Weight: 437.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCCC3)c2)c(=O)[nH]1
Standard InChI: InChI=1S/C20H27N3O6S/c24-19-9-10-23(20(25)22-19)15-28-11-4-12-30(26,27)21-14-16-5-3-8-18(13-16)29-17-6-1-2-7-17/h3,5,8-10,13,17,21H,1-2,4,6-7,11-12,14-15H2,(H,22,24,25)
Standard InChI Key: HLMGOVBUAQNPQT-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: 437.52 | Molecular Weight (Monoisotopic): 437.1621 | AlogP: 1.34 | #Rotatable Bonds: 11 |
| 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: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.95 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
