| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1232227
Max Phase: Preclinical
Molecular Formula: C9H14N2O5
Molecular Weight: 230.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1
Standard InChI Key: NVRAAJMSMZQKRW-WCTZXXKLSA-N
Associated Targets(non-human)
Cytidine deaminase 37 Activities
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: 230.22 | Molecular Weight (Monoisotopic): 230.0903 | AlogP: -2.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.48 | CX Basic pKa: | CX LogP: -2.35 | CX LogD: -2.35 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.44 | Np Likeness Score: 1.75 |
References
| 1. Kim CH, Marquez VE, Mao DT, Haines DR, McCormack JJ.. (1986) Synthesis of pyrimidin-2-one nucleosides as acid-stable inhibitors of cytidine deaminase., 29 (8): [PMID:3735306] [10.1021/jm00158a009] |
Source
Source(1):