Details of the Drug

General Information of Drug (ID: DM4HLO5)

Drug Name
[125I]PD151242
Synonyms [125I](N-[{hexahydro-1-azepinyl}carbonyl])Leu(1-Me)-DTrp-DTyr; [125I]-PD151242
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 619.7
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C34H45N5O6
IUPAC Name
(2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)N4CCCCCC4
InChI
InChI=1S/C34H45N5O6/c1-22(2)18-27(37-34(45)39-16-8-4-5-9-17-39)31(41)35-28(20-24-21-38(3)30-11-7-6-10-26(24)30)32(42)36-29(33(43)44)19-23-12-14-25(40)15-13-23/h6-7,10-15,21-22,27-29,40H,4-5,8-9,16-20H2,1-3H3,(H,35,41)(H,36,42)(H,37,45)(H,43,44)/t27-,28+,29+/m0/s1
InChIKey
JVILFANCFWZBFU-ZGIBFIJWSA-N
Cross-matching ID
PubChem CID
132991
CAS Number
155561-67-4
TTD ID
D0M2YL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1001).
2 [125I]-PD151242: a selective radioligand for human ETA receptors. Br J Pharmacol. 1994 Jan;111(1):4-6.