COCAINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC N01BC01 R02AD03 S01HA01 S02DA02
UNII I5Y540LHVR
EPA CompTox DTXSID2038443

Structure

InChI Key ZPUCINDJVBIVPJ-LJISPDSOSA-N
Smiles COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChI
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21NO4
Molecular Weight 303.36
AlogP 1.87
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 55.84
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 4.4 - - -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 19.5-63.2
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 0.5-900 - 32-965 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 843 - - -
Cavia porcellus
- - - - 19.5-63.2
Cercopithecidae
- 67.8-270 - - -
Homo sapiens
- 4.4-835 - 45-965 -
Macaca fascicularis
- 95.6 - - -
Mus musculus
- 200 - 850 -
Papio hamadryas
- 221 - - -
Rattus norvegicus
- 0.5-900 - 32-510 -
monkey
- 95.6-270 - - -

Related Entries

Cross References

Resources Reference
ChEBI 27958
ChEMBL CHEMBL370805
DrugBank DB00907
DrugCentral 723
FDA SRS I5Y540LHVR
Human Metabolome Database HMDB0015043
Guide to Pharmacology 2286
PDB COC
PubChem 446220
SureChEMBL SCHEMBL21930
ZINC ZINC000003875336
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