CITICOLINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: N06BX06
UNII: 536BQ2JVC7

Structure
InChI Key RZZPDXZPRHQOCG-OJAKKHQRSA-O
Smile C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChI
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26N4O11P2
Molecular Weight 488.33
AlogP -2.23
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 215.72
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 70

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Stroke 3 D020521 ClinicalTrials
Amphetamine-Related Disorders 3 D019969 ClinicalTrials
Brain Ischemia 3 D002545 ClinicalTrials
Brain Injuries 3 D001930 ClinicalTrials
Cerebral Infarction 3 D002544 ClinicalTrials
Marijuana Abuse 2 D002189 ClinicalTrials
Ischemic Stroke 1 D000083242 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 987-78-0
ChEBI 16436
ChEMBL CHEMBL1231700
DrugBank DB12153
DrugCentral 664
FDA SRS 536BQ2JVC7
Human Metabolome Database HMDB0001413
KEGG C00307
PDB CDC
PubChem 13804
SureChEMBL SCHEMBL221081
CAS NUMBER 987-78-0
ChEBI 49086
ChEMBL CHEMBL1618340
EPA CompTox DTXSID9048431
FDA SRS 536BQ2JVC7
PubChem 13804
SureChEMBL SCHEMBL8303928
ZINC ZINC000006507065
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