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ID: ALA4637307
Max Phase: Preclinical
Molecular Formula: C28H42FN4O8P
Molecular Weight: 612.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCOC(=O)C[C@H](NP(=O)(CO[C@@H](CF)COc1nccc(N)n1)Oc1ccccc1)C(=O)OCCCCC
Standard InChI: InChI=1S/C28H42FN4O8P/c1-3-5-10-16-37-26(34)18-24(27(35)38-17-11-6-4-2)33-42(36,41-22-12-8-7-9-13-22)21-40-23(19-29)20-39-28-31-15-14-25(30)32-28/h7-9,12-15,23-24H,3-6,10-11,16-21H2,1-2H3,(H,33,36)(H2,30,31,32)/t23-,24-,42?/m0/s1
Standard InChI Key: RTMGITYLXQOQLS-IDPUCBEOSA-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: 612.64 | Molecular Weight (Monoisotopic): 612.2724 | AlogP: 4.84 | #Rotatable Bonds: 22 |
| Polar Surface Area: 161.19 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.34 | CX Basic pKa: 5.84 | CX LogP: 4.35 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.11 | 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):