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]
------------------------------------------------------------------------------------

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
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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

References

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