ID: ALA3664502
Chembl Id: CHEMBL3664502
PubChem CID: 44544357
Max Phase: Preclinical
Molecular Formula: C19H25N3O6S
Molecular Weight: 423.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
Standard InChI: InChI=1S/C19H25N3O6S/c23-18-7-8-22(19(24)21-18)14-27-9-2-10-29(25,26)20-12-16-3-1-4-17(11-16)28-13-15-5-6-15/h1,3-4,7-8,11,15,20H,2,5-6,9-10,12-14H2,(H,21,23,24)
Standard InChI Key: QHMLNHWLVROLCH-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: 423.49 | Molecular Weight (Monoisotopic): 423.1464 | AlogP: 0.81 | #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: 0.51 | CX LogD: 0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.29 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
