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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)