ID: ALA127691
Chembl Id: CHEMBL127691
Cas Number: 28495-80-9
PubChem CID: 99314
Max Phase: Preclinical
Molecular Formula: C18H16N2O3
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ncc(Cc2cccc(OCc3ccccc3)c2)c(O)n1
Standard InChI: InChI=1S/C18H16N2O3/c21-17-15(11-19-18(22)20-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H2,19,20,21,22)
Standard InChI Key: ZJQDPXONNQFKKC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 308.34 | Molecular Weight (Monoisotopic): 308.1161 | AlogP: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.45 |
| 1. Orr GF, Musso DL, Boswell GE, Kelley JL, Joyner SS, Davis ST, Baccanari DP.. (1995) Inhibition of uridine phosphorylase: synthesis and structure-activity relationships of aryl-substituted 5-benzyluracils and 1-[(2-hydroxyethoxy)methyl]-5-benzyluracils., 38 (19): [PMID:7562916] [10.1021/jm00019a015] |
| 2. Kelley JL, Baker BR.. (1982) Irreversible enzyme inhibitors. 202. Candidate active-site-directed irreversible inhibitors of 5-fluoro-2'-deoxyuridine phosphorylase from Walker 256 rat tumor derived from 1-benzyl-5-(3-ethoxybenzyl)uracil., 25 (5): [PMID:6211547] [10.1021/jm00347a022] |
| 3. Hattori K, Kohchi Y, Oikawa N, Suda H, Ura M, Ishikawa T, Miwa M, Endoh M, Eda H, Tanimura H, Kawashima A, Horii I, Ishitsuka H, Shimma N.. (2003) Design and synthesis of the tumor-activated prodrug of dihydropyrimidine dehydrogenase (DPD) inhibitor, RO0094889 for combination therapy with capecitabine., 13 (5): [PMID:12617910] [10.1016/s0960-894x(02)01082-x] |
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