AVN-944

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Synonyms
Status
Molecule Category Free-form
UNII I3NPL1V48Q
EPA CompTox DTXSID80183921

Structure

InChI Key GYCPCOJTCINIFZ-OXJNMPFZSA-N
Smiles CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1
InChI
InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27N5O5
Molecular Weight 477.52
AlogP 5.47
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 138.51
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Inosine-5'-monophosphate dehydrogenase (IMPDH) inhibitor INHIBITOR ClinicalTrials PubMed Other

Target Conservation

Protein: Inosine-5'-monophosphate dehydrogenase (IMPDH)
Description: Inosine-5'-monophosphate dehydrogenase 2
Organism : Homo sapiens
P12268 ENSG00000178035
Protein: Inosine-5'-monophosphate dehydrogenase (IMPDH)
Description: Inosine-5'-monophosphate dehydrogenase 1
Organism : Homo sapiens
P20839 ENSG00000106348

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3349001
FDA SRS I3NPL1V48Q
PubChem 9918559
SureChEMBL SCHEMBL19784823
ZINC ZINC000003963015
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