Details of the Drug

General Information of Drug (ID: DMN7EUO)

Drug Name

N6022

Synonyms

N6022; 1208315-24-5; N-6022; UNII-80LIU5P95D; 80LIU5P95D; CHEMBL1738699; 3-(5-(4-(1H-Imidazol-1-yl)phenyl)-1-(4-carbamoyl-2-methylphenyl)-1H-pyrrol-2-yl)propanoic acid; 3-{1-(4-Carbamoyl-2-Methylphenyl)-5-[4-(1h-Imidazol-1-Yl)phenyl]-1h-Pyrrol-2-Yl}propanoic Acid; N 6022; YVPGZQLRPAGKLA-UHFFFAOYSA-N; 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoic acid; SCHEMBL244480; EX-A343; MolPort-035-789-691; HMS3653J15; BCP09367; s7589; ZINC66156654; BDBM50354475; 2573AH; AKOS030526322; DB12206

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

414.5

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H22N4O3
IUPAC Name: 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
Canonical SMILES: CC1=C(C=CC(=C1)C(=O)N)N2C(=CC=C2C3=CC=C(C=C3)N4C=CN=C4)CCC(=O)O
InChI: InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
InChIKey: YVPGZQLRPAGKLA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44623946
CAS Number: 1208315-24-5
UNII: 80LIU5P95D
DrugBank ID: DB12206
TTD ID: D09LPV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
S-nitrosoglutathione reductase (CBR1)	TTVG0SN	CBR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

12 Disease of the respiratory system

Disease Class

ICD-11: CA23 Asthma

The Studied Tissue

Nasal and bronchial airway

The Studied Disease

Asthma [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
S-nitrosoglutathione reductase (CBR1)	DTT	CBR1	1.94E-06	0.71	0.77

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Mechanism of inhibition for N6022, a first-in-class drug targeting S-nitrosoglutathione reductase. Biochemistry. 2012 Mar 13;51(10):2157-68.