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ID: ALA4639857
Max Phase: Preclinical
Molecular Formula: C24H35F2N4O6P
Molecular Weight: 544.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCOC(=O)[C@@H](NP(=O)(CO[C@@H](CF)COc1ncc(F)c(N)n1)Oc1ccccc1)C(C)C
Standard InChI: InChI=1S/C24H35F2N4O6P/c1-4-5-9-12-33-23(31)21(17(2)3)30-37(32,36-18-10-7-6-8-11-18)16-35-19(13-25)15-34-24-28-14-20(26)22(27)29-24/h6-8,10-11,14,17,19,21H,4-5,9,12-13,15-16H2,1-3H3,(H,30,32)(H2,27,28,29)/t19-,21-,37?/m0/s1
Standard InChI Key: OOVUZLZGHMTXMD-OEXKZTTJSA-N
Associated Targets(Human)
HEL 6614 Activities
Associated Targets(non-human)
Cytomegalovirus 1023 Activities
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Human alphaherpesvirus 3 4092 Activities
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Hepatitis B virus 7925 Activities
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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: 544.54 | Molecular Weight (Monoisotopic): 544.2262 | AlogP: 4.51 | #Rotatable Bonds: 17 |
| 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: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: -0.36 |
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):