CITICOLINE

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Synonyms
Status
Molecule Category Free-form
ATC N06BX06
UNII 536BQ2JVC7

Structure

InChI Key RZZPDXZPRHQOCG-OJAKKHQRSA-N
Smiles 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)/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
- - - - 69.94-81.06
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 69.94-81.06

Related Entries

Cross References

Resources Reference
ChEBI 16436
ChEMBL CHEMBL1231700
DrugBank DB12153
DrugCentral 664
FDA SRS 536BQ2JVC7
Human Metabolome Database HMDB0001413
KEGG C00307
PDB CDC
PubChem 13804
SureChEMBL SCHEMBL221081
ChEBI 49086
ChEMBL CHEMBL1618340
FDA SRS 536BQ2JVC7
PubChem 13804
SureChEMBL SCHEMBL8303928
ZINC ZINC000006507065
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