General Information of Drug (ID: DMCE3PJ)

Drug Name
urotensin II-related peptide
Synonyms urotensin-related peptide
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): 4 Molecular Weight (mw) 1023.3
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C49H70N10O10S2
IUPAC Name
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Canonical SMILES
C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2CCCCC2)CC3=CNC4=CC=CC=C43)CCCCN)CC5=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C49H70N10O10S2/c1-27(2)41(49(68)69)59-48(67)40-26-71-70-25-39(57-42(61)28(3)51)47(66)55-36(21-29-11-5-4-6-12-29)44(63)56-38(23-31-24-52-34-14-8-7-13-33(31)34)46(65)53-35(15-9-10-20-50)43(62)54-37(45(64)58-40)22-30-16-18-32(60)19-17-30/h7-8,13-14,16-19,24,27-29,35-41,52,60H,4-6,9-12,15,20-23,25-26,50-51H2,1-3H3,(H,53,65)(H,54,62)(H,55,66)(H,56,63)(H,57,61)(H,58,64)(H,59,67)(H,68,69)/t28-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKey
BKBNRUZZGBUWOM-KOOAXUMWSA-N
Cross-matching ID
PubChem CID
11995575
TTD ID
D04UHT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Urotensin II receptor (UTS2R) TTW5UDX UR2R_HUMAN Agonist [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
Urotensin II receptor (UTS2R) DTT UTS2R 2.85E-02 -0.25 -0.57
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: 2156).
2 Identification of urotensin II-related peptide as the urotensin II-immunoreactive molecule in the rat brain. Biochem Biophys Res Commun. 2003 Oct 24;310(3):860-8.