Pentyl ((5S)-5-(((4-aminopyrimidin-2-yl)oxy)methyl)-2-oxido-1,4,2-dioxaphosphinan-2-yl)-L-valinate

ID: ALA4635841

PubChem CID: 156014501

Max Phase: Preclinical

Molecular Formula: C18H31N4O6P

Molecular Weight: 430.44

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

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

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4635841

    ---

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: 430.44Molecular Weight (Monoisotopic): 430.1981AlogP: 2.35#Rotatable Bonds: 11
Polar Surface Area: 134.89Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.51CX Basic pKa: 5.84CX LogP: 2.08CX LogD: 2.07
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.31Np 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