Details of the Drug

General Information of Drug (ID: DMMGQZ8)

Drug Name
IRL-1722
Synonyms CHEMBL418898; IRL-1722; BDBM50287880; (S)-3-(1H-Indol-3-yl)-2-[(2-phenyl-cyclopropanecarbonyl)-amino]-propionic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 348.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H20N2O3
IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylcyclopropanecarbonyl)amino]propanoic acid
Canonical SMILES
C1C(C1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H20N2O3/c24-20(17-11-16(17)13-6-2-1-3-7-13)23-19(21(25)26)10-14-12-22-18-9-5-4-8-15(14)18/h1-9,12,16-17,19,22H,10-11H2,(H,23,24)(H,25,26)/t16?,17?,19-/m0/s1
InChIKey
DRPGADQFIJJWNZ-TVPLGVNVSA-N
Cross-matching ID
PubChem CID
9863132
TTD ID
D0MS8T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin B receptor (EDNRB) TT3ZTGU EDNRB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 IRL 2500: A potent ETB selective endothelin antagonist, Bioorg. Med. Chem. Lett. 6(19):2323-2328 (1996).