Details of the Drug

General Information of Drug (ID: DMETDFM)

Drug Name
SR 120819A
Synonyms SR 120819A; SR120819A; SR-120819A; SR 120107A; AC1NSM40; GTPL1530
Indication
Disease Entry ICD 11 Status REF
Eating disorder 6B82 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 751
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C43H54N6O4S
IUPAC Name
(2R)-N-[(2R)-3-[4-[N'-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]carbamimidoyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
Canonical SMILES
CN(C)CC1CCC(CC1)CN=C(C2=CC=C(C=C2)C[C@H](C(=O)N3CCCC3)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC6=CC=CC=C6C=C5)N
InChI
InChI=1S/C43H54N6O4S/c1-48(2)30-34-16-14-33(15-17-34)29-45-41(44)36-20-18-32(19-21-36)27-40(43(51)49-24-8-9-25-49)46-42(50)39(26-31-10-4-3-5-11-31)47-54(52,53)38-23-22-35-12-6-7-13-37(35)28-38/h3-7,10-13,18-23,28,33-34,39-40,47H,8-9,14-17,24-27,29-30H2,1-2H3,(H2,44,45)(H,46,50)/t33?,34?,39-,40-/m1/s1
InChIKey
GKKPXBHNFVDHAQ-USNYZCROSA-N
Cross-matching ID
PubChem CID
5312150
TTD ID
D04QXG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuropeptide Y receptor type 1 (NPY1R) TTRK9JT NPY1R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 1530).
2 SR 120819A, an orally-active and selective neuropeptide Y Y1 receptor antagonist. FEBS Lett. 1995 Apr 3;362(2):192-6.