Details of the Drug

General Information of Drug (ID: DMXG0O1)

Drug Name

NCGC607

Synonyms

1462267-07-7; MLS003874050; KUC107647N; KUC107647N-02; SMR002530685; 2-[2-(4-iodoanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]benzamide; 2-(2-((4-iodophenyl)amino)-2-oxoethoxy)-N-(2-(methyl(phenyl)amino)-2-oxoethyl)benzamide; ksc-22-92-D69; SCHEMBL16534468; GTPL10697; EX-A4846; NCGC00241607; NCGC00241607-01; KSC-242-13-2; 2-[2-[(4-Iodophenyl)amino]-2-oxoethoxy]-N-[2-(methylphenylamino)-2-oxoethyl]-benzamide

Indication

Disease Entry	ICD 11	Status	REF
Gaucher disease	5C56.0Y	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

543.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H22IN3O4
IUPAC Name: 2-[2-(4-iodoanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]benzamide
Canonical SMILES: CN(C1=CC=CC=C1)C(=O)CNC(=O)C2=CC=CC=C2OCC(=O)NC3=CC=C(C=C3)I
InChI: InChI=1S/C24H22IN3O4/c1-28(19-7-3-2-4-8-19)23(30)15-26-24(31)20-9-5-6-10-21(20)32-16-22(29)27-18-13-11-17(25)12-14-18/h2-14H,15-16H2,1H3,(H,26,31)(H,27,29)
InChIKey: HFVDMJQQAKLUSN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 46943210
TTD ID: DJK0W9

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glucosylceramidase (GBA)	TT1B5PU	GLCM_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A New Glucocerebrosidase Chaperone Reduces alpha-Synuclein and Glycolipid Levels in iPSC-Derived Dopaminergic Neurons from Patients with Gaucher Disease and Parkinsonism. J Neurosci. 2016 Jul 13;36(28):7441-52.