Details of the Drug

General Information of Drug (ID: DMMBAIH)

Drug Name
NXN-188
Synonyms 6634-56-6; 4,4-bis[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]pentanoic acid; NSC51920; AC1Q5VTF; AC1L6AFP; CTK5C4317; ZINC4721635; NSC-51920; AKOS030583716; KB-274877
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 484.6
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H36N2O6
IUPAC Name
4,4-bis[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]pentanoic acid
Canonical SMILES
CC(CCC(=O)O)(C1=CC(=C(C=C1)O)CN2CCOCC2)C3=CC(=C(C=C3)O)CN4CCOCC4
InChI
InChI=1S/C27H36N2O6/c1-27(7-6-26(32)33,22-2-4-24(30)20(16-22)18-28-8-12-34-13-9-28)23-3-5-25(31)21(17-23)19-29-10-14-35-15-11-29/h2-5,16-17,30-31H,6-15,18-19H2,1H3,(H,32,33)
InChIKey
JWNUBAIGCVTLMJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
242911
CAS Number
6634-56-6
DrugBank ID
DB06096
TTD ID
D0O2XJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1B receptor (HTR1B) TTK8CXU 5HT1B_HUMAN Modulator [2]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Modulator [2]
Nitric-oxide synthase brain (NOS1) TTZUFI5 NOS1_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00920686) Study of NXN 188 for the Treatment of Migraine With Aura. U.S. National Institutes of Health.
2 Company report (NeurAxon)
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)