Details of the Drug

General Information of Drug (ID: DM6O2BR)

Drug Name
EMPA
Synonyms
EMPA; 680590-49-2; CHEMBL2385132; N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide; 7MA; GTPL4037; SCHEMBL1040297; MolPort-035-765-760; KJPHTXTWFHVJIG-UHFFFAOYSA-N; BCP23952; ZINC95617557; BDBM50434481; AKOS024458223; API0017731; NCGC00386678-02; N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide; N-ethyl-2-[(6-methoxy-pyridin-3-yl)-(toluene-2-sulphonyl)-amino]-N-pyridin-3-ylmethyl-acetamide
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): 0 Molecular Weight (mw) 454.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H26N4O4S
IUPAC Name
N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
Canonical SMILES
CCN(CC1=CN=CC=C1)C(=O)CN(C2=CN=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3C
InChI
InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
InChIKey
KJPHTXTWFHVJIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9981404
ChEBI ID
CHEMBL2385132
CAS Number
680590-49-2
TTD ID
D02MDC
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Orexin receptor type 2 (HCRTR2) TT9N02I OX2R_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: 4037).
2 Biochemical and behavioural characterization of EMPA, a novel high-affinity, selective antagonist for the OX(2) receptor. Br J Pharmacol. 2009 Apr;156(8):1326-41.