ID: ALA3664440
Chembl Id: CHEMBL3664440
PubChem CID: 67021866
Max Phase: Preclinical
Molecular Formula: C21H31N3O6S
Molecular Weight: 453.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)COc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)[nH]c2=O)c1
Standard InChI: InChI=1S/C21H31N3O6S/c1-4-16(2)14-30-19-8-5-7-18(13-19)17(3)23-31(27,28)12-6-11-29-15-24-10-9-20(25)22-21(24)26/h5,7-10,13,16-17,23H,4,6,11-12,14-15H2,1-3H3,(H,22,25,26)/t16-,17+/m0/s1
Standard InChI Key: RHBUERRQQKUTFP-DLBZAZTESA-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: 453.56 | Molecular Weight (Monoisotopic): 453.1934 | AlogP: 2.01 | #Rotatable Bonds: 13 |
| 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: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.01 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
