Details of the Drug

General Information of Drug (ID: DMVP16K)

Drug Name
PMID30259754-Compound-pyrrole[2,3-d]azepines
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 415.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H23F2N3O3
IUPAC Name
propan-2-yl 2-cyano-6-(3,4-difluorobenzoyl)-4,4-dimethyl-1,5,7,8-tetrahydropyrrolo[2,3-d]azepine-8-carboxylate
Canonical SMILES
CC(C)OC(=O)C1CN(CC(C2=C1NC(=C2)C#N)(C)C)C(=O)C3=CC(=C(C=C3)F)F
InChI
InChI=1S/C22H23F2N3O3/c1-12(2)30-21(29)15-10-27(20(28)13-5-6-17(23)18(24)7-13)11-22(3,4)16-8-14(9-25)26-19(15)16/h5-8,12,15,26H,10-11H2,1-4H3
InChIKey
JTWLRQHGXNKRJB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
42601440
TTD ID
D09FOM

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 FXR modulators for enterohepatic and metabolic diseases.Expert Opin Ther Pat. 2018 Nov;28(11):765-782.