Pentyl (((((R)-1-((4-aminopyrimidin-2-yl)oxy)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-L-valinate

ID: ALA4640824

PubChem CID: 156016016

Max Phase: Preclinical

Molecular Formula: C24H37N4O6P

Molecular Weight: 508.56

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCOC(=O)[C@@H](NP(=O)(CO[C@H](C)COc1nccc(N)n1)Oc1ccccc1)C(C)C

Standard InChI:  InChI=1S/C24H37N4O6P/c1-5-6-10-15-31-23(29)22(18(2)3)28-35(30,34-20-11-8-7-9-12-20)17-33-19(4)16-32-24-26-14-13-21(25)27-24/h7-9,11-14,18-19,22H,5-6,10,15-17H2,1-4H3,(H,28,30)(H2,25,26,27)/t19-,22+,35?/m1/s1

Standard InChI Key:  QNGHFZIGFMWRBF-UWWHPHPLSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4640824

    ---

Associated Targets(Human)

HEL (6614 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cytomegalovirus (1023 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human alphaherpesvirus 3 (4092 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 508.56Molecular Weight (Monoisotopic): 508.2451AlogP: 4.42#Rotatable Bonds: 16
Polar Surface Area: 134.89Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.34CX Basic pKa: 5.85CX LogP: 4.26CX LogD: 4.25
Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.19Np Likeness Score: -0.25

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