COCAINE HYDROCHLORIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (2017)
Entry Type: Small molecule
Molecule Category: Salt
UNII: XH8T8T6WZH
Parent Compound: COCAINE

Structure
InChI Key PIQVDUKEQYOJNR-VZXSFKIWSA-N
Smile COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChI
InChI=1S/C17H21NO4.ClH/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;1H/t12-,13+,14-,15+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22ClNO4
Molecular Weight 339.82
AlogP 1.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 55.84
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Action Mechanism of Action Reference
BLOCKER Sodium channel alpha subunit blocker FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 89-89 - 1990-1990 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Anesthesia 4 D000758 FDA
Cocaine-Related Disorders 1 D019970 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Psychiatric disorders
19.09
Respiratory, thoracic and mediastinal disorders
18.18
Cardiac disorders
17.27
General disorders and administration site conditions
13.64
Injury, poisoning and procedural complications
9.09
Vascular disorders
7.27
Nervous system disorders
6.36

Cross References

Resources Reference
ChEBI 613010
ChEMBL CHEMBL529437
EPA CompTox DTXSID2048903
FDA SRS XH8T8T6WZH
PubChem 656832
SureChEMBL SCHEMBL186755
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