| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3218780
Max Phase: Preclinical
Molecular Formula: C11H16N4O5
Molecular Weight: 284.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H16N4O5/c16-1-5-7-10(13-3-12-5)15(4-14-7)11-9(19)8(18)6(2-17)20-11/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5?,6-,8-,9-,11-/m1/s1
Standard InChI Key: IHCROVKYMVBOKC-NWZZVCMHSA-N
Associated Targets(non-human)
Cytidine deaminase 37 Activities
Adenosine deaminase 739 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 |
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Properties
| Molecular Weight: 284.27 | Molecular Weight (Monoisotopic): 284.1121 | AlogP: -2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 132.36 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 7.70 | CX LogP: -2.92 | CX LogD: -3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: 1.27 |
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] |
| 2. Duncton MAJ. (2011) Minisci reactions: Versatile CH-functionalizations for medicinal chemists, 2 (12): [10.1039/C1MD00134E] |
| 3. Duncton MAJ. (2011) Minisci reactions: Versatile CH-functionalizations for medicinal chemists, 2 (12): [10.1039/C1MD00134E] |
Source
Source(1):