| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228688
Max Phase: Preclinical
Molecular Formula: C18H25N5O6
Molecular Weight: 407.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C18H25N5O6/c1-8(2)17(25)28-12-10(5-24)27-16(13(12)29-18(26)9(3)4)23-7-22-11-14(19)20-6-21-15(11)23/h6-10,12-13,16,24H,5H2,1-4H3,(H2,19,20,21)/t10-,12-,13+,16-/m1/s1
Standard InChI Key: CFMNHZZTRFLVIC-YGSHXTJESA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 407.43 | Molecular Weight (Monoisotopic): 407.1805 | AlogP: 0.43 | #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: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: 1.05 |
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):