ID: ALA3664407
Chembl Id: CHEMBL3664407
PubChem CID: 44544552
Max Phase: Preclinical
Molecular Formula: C21H28FN3O6S
Molecular Weight: 469.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1
Standard InChI: InChI=1S/C21H28FN3O6S/c1-15(16-7-8-18(22)19(13-16)31-17-5-2-3-6-17)24-32(28,29)12-4-11-30-14-25-10-9-20(26)23-21(25)27/h7-10,13,15,17,24H,2-6,11-12,14H2,1H3,(H,23,26,27)/t15-/m1/s1
Standard InChI Key: PFINEOYKWGERPC-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: 469.54 | Molecular Weight (Monoisotopic): 469.1683 | AlogP: 2.04 | #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: 9.69 | CX Basic pKa: ┄ | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -1.00 |
| 1. (2013) Uracil compound or salt thereof having human deoxyuridine triphosphatase inhibitory activity, |
| 2. (2014) Anti-tumor effect potentiator, |
Source(1):
