PENTETIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII 7A314HQM0I
EPA CompTox DTXSID2023434

Structure

InChI Key QPCDCPDFJACHGM-UHFFFAOYSA-N
Smiles O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H23N3O10
Molecular Weight 393.35
AlogP -2.68
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 196.22
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 60

Related Entries

Cross References

Resources Reference
ChEBI 35739
ChEMBL CHEMBL780
DrugBank DB14007
DrugCentral 2092
FDA SRS 7A314HQM0I
PubChem 3053
SureChEMBL SCHEMBL17138
ZINC ZINC000019419017
CONTENTS