| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4635841
Max Phase: Preclinical
Molecular Formula: C18H31N4O6P
Molecular Weight: 430.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCOC(=O)[C@@H](NP1(=O)CO[C@@H](COc2nccc(N)n2)CO1)C(C)C
Standard InChI: InChI=1S/C18H31N4O6P/c1-4-5-6-9-25-17(23)16(13(2)3)22-29(24)12-27-14(11-28-29)10-26-18-20-8-7-15(19)21-18/h7-8,13-14,16H,4-6,9-12H2,1-3H3,(H,22,24)(H2,19,20,21)/t14-,16-,29?/m0/s1
Standard InChI Key: ANBLXARAOKNPIH-SFTPBGRASA-N
Associated Targets(Human)
HEL 6614 Activities
Associated Targets(non-human)
Cytomegalovirus 1023 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Human alphaherpesvirus 3 4092 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: Unknown | 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 |
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Properties
| Molecular Weight: 430.44 | Molecular Weight (Monoisotopic): 430.1981 | AlogP: 2.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 134.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 5.84 | CX LogP: 2.08 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -0.12 |
References
| 1. Luo M, Groaz E, Snoeck R, Andrei G, Herdewijn P.. (2020) Amidate Prodrugs of O-2-Alkylated Pyrimidine Acyclic Nucleosides Display Potent Anti-Herpesvirus Activity., 11 (7): [PMID:32676147] [10.1021/acsmedchemlett.0c00090] |
Source
Source(1):