VALACYCLOVIR

Search structure
Synonyms:
Status: Approved (1995)
Entry Type: Small molecule
Molecule Category: Parent Prodrug
UNII: MZ1IW7Q79D

Structure
InChI Key HDOVUKNUBWVHOX-QMMMGPOBSA-N
Smile CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
InChI
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20N6O4
Molecular Weight 324.34
AlogP -0.8
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 151.14
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Transferase
- - - - 6.38
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -5.07-8.54
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC15 family of peptide transporters
- 400000-3400000 - 170000-390000 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 6.6

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Herpes Labialis 4 D006560 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 3 D064129 ClinicalTrials
Neoplasms 3 D009369 ClinicalTrials
Encephalitis 3 D004660 ClinicalTrials
Herpes Simplex 3 D006561 ClinicalTrials
Pregnancy 3 D011247 ClinicalTrials
HIV Infections 3 D015658 ClinicalTrials
Neoplasms 3 D009369 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 2 D015451 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Bipolar Disorder 2 D001714 ClinicalTrials
Cytomegalovirus Infections 2 D003586 ClinicalTrials
Astrocytoma 2 D001254 ClinicalTrials
Stomatitis, Herpetic 2 D013283 ClinicalTrials
Hepatitis C, Chronic 2 D019698 ClinicalTrials
Post-Acute COVID-19 Syndrome 2 D000094024 ClinicalTrials
Pulmonary Disease, Chronic Obstructive 2 D029424 ClinicalTrials
Glioma 2 D005910 ClinicalTrials
Neuralgia, Postherpetic 2 D051474 ClinicalTrials
Waldenstrom Macroglobulinemia 2 D008258 ClinicalTrials
Schizophrenia 2 D012559 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Psychotic Disorders 2 D011618 ClinicalTrials
Infectious Mononucleosis 1 D007244 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Paraganglioma 1 D010235 ClinicalTrials
Periodontitis 1 D010518 ClinicalTrials
Prostatic Neoplasms 1 D011471 ClinicalTrials
Ependymoma 1 D004806 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 124832-26-4
ChEBI 35854
ChEMBL CHEMBL1349
DrugBank DB00577
DrugCentral 2798
EPA CompTox DTXSID1023732
FDA SRS MZ1IW7Q79D
Human Metabolome Database HMDB14716
Guide to Pharmacology 4824
PDB TXC
PharmGKB PA451839
PubChem 60773
SureChEMBL SCHEMBL28644
ZINC ZINC000001530713
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