Details of the Drug

General Information of Drug (ID: DMH6K7N)

• Drug Name: IRL-2500
• Synonyms: IRL-2500; 169545-27-1; IRL2500; CHEMBL72410; (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid; Tocris-1838; AC1NSK6K; SCHEMBL7444422; GTPL3887; CTK8E7373; DTXSID20415511; MolPort-003-983-837; IRL 2500; ZINC1891205; BDBM50071433; AKOS024456806; NCGC00025309-02; NCGC00025309-01; RT-013358; B6872; A-360; I-190; SR-01000597543; J-010557; SR-01000597543-1; N-3-[1,1'-Biphenyl]-4-yl-N-(3,5-dimethylbenzoyl)-N-methyl-D-alanyl-L-tryptophan
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 573.7
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C36H35N3O4
  IUPAC Name: (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
  Canonical SMILES: CC1=CC(=CC(=C1)C(=O)N(C)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C
  InChI: InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
  InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N
• Cross-matching ID:
  PubChem CID: 5311192
  CAS Number: 169545-27-1
  TTD ID: D01EDE

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]

References

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