| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3228690
Max Phase: Preclinical
Molecular Formula: C14H17N5O6
Molecular Weight: 351.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C14H17N5O6/c1-6(20)23-3-8-11(24-7(2)21)10(22)14(25-8)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,22H,3H2,1-2H3,(H2,15,16,17)/t8-,10+,11-,14-/m1/s1
Standard InChI Key: MRELHLHKFPLDIX-JMLLCIOISA-N
Associated Targets(non-human)
Adenosine deaminase 739 Activities
Human alphaherpesvirus 1 11089 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 351.32 | Molecular Weight (Monoisotopic): 351.1179 | AlogP: -0.84 | #Rotatable Bonds: 4 |
| 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: 12.56 | CX Basic pKa: 3.94 | CX LogP: -1.21 | CX LogD: -1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: 1.44 |
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):