ID: ALA3664450
Chembl Id: CHEMBL3664450
PubChem CID: 44544653
Max Phase: Preclinical
Molecular Formula: C19H25N3O6S
Molecular Weight: 423.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
Standard InChI: InChI=1S/C19H25N3O6S/c1-3-10-28-17-7-4-6-16(13-17)15(2)21-29(25,26)12-5-11-27-14-22-9-8-18(23)20-19(22)24/h3-4,6-9,13,15,21H,1,5,10-12,14H2,2H3,(H,20,23,24)/t15-/m1/s1
Standard InChI Key: CJYCIADEIAPASR-OAHLLOKOSA-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: 1.15 | #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: 0.88 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.13 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
