CYCLANDELATE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C04AX01
UNII: 4139O1OAY2

Structure
InChI Key WZHCOOQXZCIUNC-UHFFFAOYSA-N
Smile CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChI
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24O3
Molecular Weight 276.38
AlogP 3.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 15030 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 3988
ChEMBL CHEMBL1480987
DrugBank DB04838
DrugCentral 747
EPA CompTox DTXSID4022862
FDA SRS 4139O1OAY2
Human Metabolome Database HMDB0015586
PharmGKB PA164748026
PubChem 2893
SureChEMBL SCHEMBL5123
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