AFN-1252

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Synonyms
Status
Molecule Category Free-form
UNII T3O718IKKM
EPA CompTox DTXSID10211069

Structure

InChI Key QXTWSUQCXCWEHF-JXMROGBWSA-N
Smiles Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12
InChI
InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21N3O3
Molecular Weight 375.43
AlogP 3.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 75.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Enoyl-[acyl-carrier-protein] reductase [NADH] inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 29 - - 100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Staphylococcus aureus
- 29 - - 100

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1652621
DrugBank DB12658
FDA SRS T3O718IKKM
Guide to Pharmacology 10755
SureChEMBL SCHEMBL724936
ZINC ZINC000038795123
CONTENTS