Details of the Drug

General Information of Drug (ID: DMQR6ZX)

Drug Name
L-054,522
Synonyms L054522; L 054522
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) 645.8
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C35H47N7O5
IUPAC Name
tert-butyl (2S)-6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]butanoyl]amino]hexanoate
Canonical SMILES
C[C@@H](C1=CNC2=CC=CC=C21)[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4C5=CC=CC=C5NC4=O
InChI
InChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28-,30+/m0/s1
InChIKey
WFCIXKAZBUIFTR-PKIMSIDOSA-N
Cross-matching ID
PubChem CID
15965425
TTD ID
D07WRP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Somatostatin receptor type 2 (SSTR2) TTZ6T9E SSR2_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
Somatostatin receptor type 2 (SSTR2) DTT SSTR2 9.79E-07 -0.38 -0.65
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: 2046).
2 Synthesis and biological activities of potent peptidomimetics selective for somatostatin receptor subtype 2. Proc Natl Acad Sci U S A. 1998 Sep 1;95(18):10836-41.