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ID: ALA3228695
Max Phase: Preclinical
Molecular Formula: C13H17N5O5
Molecular Weight: 323.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)O[C@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
Standard InChI: InChI=1S/C13H17N5O5/c1-2-7(20)23-10-6(3-19)22-13(9(10)21)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,19,21H,2-3H2,1H3,(H2,14,15,16)/t6-,9+,10-,13-/m1/s1
Standard InChI Key: MILRIFJXSSVLHO-LEGDSPTNSA-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: 323.31 | Molecular Weight (Monoisotopic): 323.1230 | AlogP: -1.02 | #Rotatable Bonds: 4 |
| 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: 12.56 | CX Basic pKa: 3.94 | CX LogP: -0.95 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: 1.43 |
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):