ID: ALA3664503
Chembl Id: CHEMBL3664503
PubChem CID: 67021847
Max Phase: Preclinical
Molecular Formula: C20H27N3O7S
Molecular Weight: 453.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCOC2)c1
Standard InChI: InChI=1S/C20H27N3O7S/c1-15(16-4-2-5-17(12-16)30-18-7-10-28-13-18)22-31(26,27)11-3-9-29-14-23-8-6-19(24)21-20(23)25/h2,4-6,8,12,15,18,22H,3,7,9-11,13-14H2,1H3,(H,21,24,25)/t15-,18?/m1/s1
Standard InChI Key: PYEMJJWRUPXOOG-NNJIEVJOSA-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: 453.52 | Molecular Weight (Monoisotopic): 453.1570 | AlogP: 0.75 | #Rotatable Bonds: 11 |
| Polar Surface Area: 128.72 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.69 | CX Basic pKa: ┄ | CX LogP: 0.05 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -0.84 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
