| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604436
Max Phase: Preclinical
Molecular Formula: C11H18N4O5
Molecular Weight: 286.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1OC(N2C=NC3C(O)CN=CNC32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H18N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-11,16-19H,1-2H2,(H,12,13)/t5?,6-,7?,8-,9-,10?,11?/m1/s1
Standard InChI Key: DPTRRRKKDBAMPV-WILLCAAHSA-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: 286.29 | Molecular Weight (Monoisotopic): 286.1277 | AlogP: -3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 130.14 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 7.70 | CX LogP: -3.30 | CX LogD: -3.77 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.36 | Np Likeness Score: 1.30 |
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):