| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4639275
Max Phase: Preclinical
Molecular Formula: C24H36FN4O6P
Molecular Weight: 526.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCOC(=O)[C@@H](NP(=O)(CO[C@H](C)COc1ncc(F)c(N)n1)Oc1ccccc1)C(C)C
Standard InChI: InChI=1S/C24H36FN4O6P/c1-5-6-10-13-32-23(30)21(17(2)3)29-36(31,35-19-11-8-7-9-12-19)16-34-18(4)15-33-24-27-14-20(25)22(26)28-24/h7-9,11-12,14,17-18,21H,5-6,10,13,15-16H2,1-4H3,(H,29,31)(H2,26,27,28)/t18-,21+,36?/m1/s1
Standard InChI Key: PJIZTVUNWQKFLB-VDHVKOHVSA-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 |
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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: 526.55 | Molecular Weight (Monoisotopic): 526.2356 | AlogP: 4.56 | #Rotatable Bonds: 16 |
| Polar Surface Area: 134.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 3.27 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.18 | Np Likeness Score: -0.43 |
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):