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ID: ALA3228687
Max Phase: Preclinical
Molecular Formula: C16H21N5O6
Molecular Weight: 379.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C16H21N5O6/c1-3-9(23)26-12-8(5-22)25-16(13(12)27-10(24)4-2)21-7-20-11-14(17)18-6-19-15(11)21/h6-8,12-13,16,22H,3-5H2,1-2H3,(H2,17,18,19)/t8-,12-,13+,16-/m1/s1
Standard InChI Key: ZUDLGWWOISWFQH-AVMXRBLRSA-N
Associated Targets(non-human)
Adenosine deaminase 739 Activities
Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Cavia porcellus 23802 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: 379.37 | Molecular Weight (Monoisotopic): 379.1492 | AlogP: -0.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.68 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.94 | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: 1.02 |
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):