| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA608479
Max Phase: Preclinical
Molecular Formula: C10H16N2O6
Molecular Weight: 260.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCN(C2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1
Standard InChI: InChI=1S/C10H16N2O6/c13-4-6-7(15)8(16)9(18-6)12-2-1-5(14)3-11-10(12)17/h6-9,13,15-16H,1-4H2,(H,11,17)/t6-,7-,8-,9?/m1/s1
Standard InChI Key: CKDZRXBDXPNQDD-BYBOBHAWSA-N
Associated Targets(Human)
Cytidine deaminase 97 Activities
Associated Targets(non-human)
Cytidine deaminase 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 260.25 | Molecular Weight (Monoisotopic): 260.1008 | AlogP: -2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.47 | CX Basic pKa: | CX LogP: -2.73 | CX LogD: -2.73 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.43 | Np Likeness Score: 1.53 |
References
| 1. Marquez VE, Liu PS, Kelley JA, Driscoll JS, McCormack JJ.. (1980) Synthesis of 1,3-diazepin-2-one nucleosides as transition-state inhibitors of cytidine deaminase., 23 (7): [PMID:7401098] [10.1021/jm00181a001] |
Source
Source(1):