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
ChEBI ID
CHEMBL1738699
CAS Number
1208315-24-5
UNII
80LIU5P95D
DrugBank ID
DB12206
TTD ID
D09LPV
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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) 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) 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.