Details of the Drug

General Information of Drug (ID: DML0S7V)

Drug Name

IRL-1841

Synonyms

CHEMBL439759; 169544-71-2; IRL-1841; SCHEMBL8721943; CTK0E5016; DTXSID80431752; BDBM50071431; L-Tryptophan, N-[N-(3,5-dimethylbenzoyl)-N-methyl-D-phenylalanyl]-; (S)-2-{(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-phenyl-propionylamino}-3-(1H-indol-3-yl)-propionic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

497.6

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H31N3O4
IUPAC Name: (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES: CC1=CC(=CC(=C1)C(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)C
InChI: InChI=1S/C30H31N3O4/c1-19-13-20(2)15-22(14-19)29(35)33(3)27(16-21-9-5-4-6-10-21)28(34)32-26(30(36)37)17-23-18-31-25-12-8-7-11-24(23)25/h4-15,18,26-27,31H,16-17H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+/m0/s1
InChIKey: JFNANCYIHVAEQV-RRPNLBNLSA-N

Cross-matching ID

PubChem CID: 9848710
CAS Number: 169544-71-2
TTD ID: D0X1ZC

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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).