| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3087493
Max Phase: Preclinical
Molecular Formula: C10H13N3O2
Molecular Weight: 207.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CN(C)C)c(O)[nH]c(=O)c1C#N
Standard InChI: InChI=1S/C10H13N3O2/c1-6-7(4-11)9(14)12-10(15)8(6)5-13(2)3/h5H2,1-3H3,(H2,12,14,15)
Standard InChI Key: KMGINBJHOIRXCS-UHFFFAOYSA-N
Associated Targets(Human)
Uridine phosphorylase 1 88 Activities
Thymidine phosphorylase 504 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 207.23 | Molecular Weight (Monoisotopic): 207.1008 | AlogP: 0.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.12 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.77 | CX Basic pKa: 9.07 | CX LogP: -2.00 | CX LogD: -2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -1.22 |
References
| 1. Renck D, Machado P, Souto AA, Rosado LA, Erig T, Campos MM, Farias CB, Roesler R, Timmers LF, de Souza ON, Santos DS, Basso LA.. (2013) Design of novel potent inhibitors of human uridine phosphorylase-1: synthesis, inhibition studies, thermodynamics, and in vitro influence on 5-fluorouracil cytotoxicity., 56 (21): [PMID:24131420] [10.1021/jm401389u] |
Source
Source(1):