ID: ALA275965
Chembl Id: CHEMBL275965
Cas Number: 18493-83-9
PubChem CID: 236212
Max Phase: Preclinical
Molecular Formula: C11H10N2O2
Molecular Weight: 202.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ncc(Cc2ccccc2)c(O)n1
Standard InChI: InChI=1S/C11H10N2O2/c14-10-9(7-12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
Standard InChI Key: RPZOVLGFKOOIRP-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 202.21 | Molecular Weight (Monoisotopic): 202.0742 | AlogP: 1.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.77 | Np Likeness Score: -0.21 |
| 1. Santi DV.. (1980) Perspective on the design and biochemical pharmacology of inhibitors of thymidylate synthetase., 23 (2): [PMID:6987403] [10.1021/jm00176a001] |
| 2. 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] |
| 3. 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] |
| 4. PubChem BioAssay data set, |
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