| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604221
Max Phase: Preclinical
Molecular Formula: C10H18N2O7
Molecular Weight: 278.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(C(O)O)CCN1C1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H18N2O7/c13-3-5-6(14)7(15)8(19-5)12-2-1-4(9(16)17)11-10(12)18/h4-9,13-17H,1-3H2,(H,11,18)/t4?,5-,6-,7-,8?/m1/s1
Standard InChI Key: OTPUABVDJHXDQE-FXNUYJDWSA-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: 278.26 | Molecular Weight (Monoisotopic): 278.1114 | AlogP: -3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 142.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.74 | CX Basic pKa: | CX LogP: -3.58 | CX LogD: -3.58 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.29 | Np Likeness Score: 1.72 |
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):