Details of the Drug

General Information of Drug (ID: DMWBRDK)

Drug Name
L-803,087
Synonyms L803087
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): 1 Molecular Weight (mw) 485.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H29F2N5O3
IUPAC Name
methyl (2S)-5-(diaminomethylideneamino)-2-[4-(5,7-difluoro-2-phenyl-1H-indol-3-yl)butanoylamino]pentanoate
Canonical SMILES
COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCC1=C(NC2=C1C=C(C=C2F)F)C3=CC=CC=C3
InChI
InChI=1S/C25H29F2N5O3/c1-35-24(34)20(10-6-12-30-25(28)29)31-21(33)11-5-9-17-18-13-16(26)14-19(27)23(18)32-22(17)15-7-3-2-4-8-15/h2-4,7-8,13-14,20,32H,5-6,9-12H2,1H3,(H,31,33)(H4,28,29,30)/t20-/m0/s1
InChIKey
OPNMQSFIGUSHDH-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
5311374
TTD ID
D04QBM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Somatostatin receptor type 4 (SSTR4) TTAE1BR SSR4_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 4 (SSTR4) DTT SSTR4 1.12E-02 -0.07 -0.32
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: 2082).
2 Rapid identification of subtype-selective agonists of the somatostatin receptor through combinatorial chemistry. Science. 1998 Oct 23;282(5389):737-40.