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ID: ALA3228697
Max Phase: Preclinical
Molecular Formula: C12H15N5O5
Molecular Weight: 309.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C12H15N5O5/c1-5(19)21-9-8(20)6(2-18)22-12(9)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,18,20H,2H2,1H3,(H2,13,14,15)/t6-,8-,9+,12-/m1/s1
Standard InChI Key: WEPFJYPAGFIIKF-QRKAXHLRSA-N
Associated Targets(non-human)
Adenosine deaminase 739 Activities
Human alphaherpesvirus 1 11089 Activities
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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 |
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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: 309.28 | Molecular Weight (Monoisotopic): 309.1073 | AlogP: -1.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.61 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: 3.94 | CX LogP: -1.65 | CX LogD: -1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: 1.56 |
References
| 1. Baker DC, Haskell TH, Putt SR, Sloan BJ.. (1979) Prodrugs of 9-(beta-D-arabinofuranosyl)adenine 2. Synthesis and evaluation of a number of 2',3'- and 3',5'-di-O-acyl derivatives., 22 (3): [PMID:218013] [10.1021/jm00189a011] |
Source
Source(1):