Details of the Drug

General Information of Drug (ID: DMQOXNL)

Drug Name

LMB763

Synonyms

Nidufexor; 1773489-72-7; LMB-763; UNII-CJ1PL0TE6J; CJ1PL0TE6J; 4-[(N-benzyl-8-chloro-1-methyl-1,4-dihydro[1]benzopyrano[4,3-c]pyrazole-3-carboxamido)methyl]benzoic acid; Nidufexor [INN]; CHEMBL4297626; SCHEMBL16702097; GTPL10655; BCP28929; EX-A1854; Nidufexor pound LMB-763 pound(c); BDBM50527021; MFCD31657267; ZINC584641402; compound 1 [PMID: 31940200]; 4-((N-benzyl-8-chloro-1-methyl-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamido)methyl)benzoic acid; BS-15605; HY-109096; CS-0039398; Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(cc2)C(O)=O)c2COc3ccc(Cl)cc3-c12; 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[4,3-c]pyrazole-3-carbonyl)amino]methyl]benzoic acid; Benzoic acid, 4-((((8-chloro-1,4-dihydro-1-methyl(1)benzopyrano(4,3-C)pyrazol-3-yl)carbonyl)(phenylmethyl)amino)methyl)-

Indication

Disease Entry	ICD 11	Status	REF
Diabetic nephropathy	GB61.Z	Phase 2	[1]
Non-alcoholic steatohepatitis	DB92.1	Phase 2	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

487.9

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C27H22ClN3O4
IUPAC Name: 4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[4,3-c]pyrazole-3-carbonyl)amino]methyl]benzoic acid
Canonical SMILES: CN1C2=C(COC3=C2C=C(C=C3)Cl)C(=N1)C(=O)N(CC4=CC=CC=C4)CC5=CC=C(C=C5)C(=O)O
InChI: InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)
InChIKey: JYTIXGYXBIBOMN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 118063735
CAS Number: 1773489-72-7
TTD ID: DW9ML8

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Farnesoid X-activated receptor (FXR)	TTS4UGC	NR1H4_HUMAN	Agonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Diabetic nephropathy

ICD Disease Classification

GB61.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Farnesoid X-activated receptor (FXR)	DTT	NR1H4	5.72E-01	0.39	1.68

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT03804879) Safety, Tolerability and Efficacy of Nidufexor in Patients With Diabetic Nephropathy. U.S. National Institutes of Health.
2	ClinicalTrials.gov (NCT02913105) Safety, Tolerability, Pharmacokinetics and Efficacy of LMB763 in Patients With NASH. U.S. National Institutes of Health.
3	Nidufexor (LMB763), a Novel FXR Modulator for the Treatment of Nonalcoholic Steatohepatitis. J Med Chem. 2020 Apr 23;63(8):3868-3880.