Details of the Drug

General Information of Drug (ID: DMYOUB6)

Drug Name
EMA-401
Synonyms Neuropathic pain targeting small molecules (postherpetic neuralgia), Spinifex
Indication
Disease Entry ICD 11 Status REF
Peripheral neuropathy 8C0Z Phase 2 [1]
Postherpetic neuralgia 1E91.5 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 507.6
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C32H29NO5
IUPAC Name
(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Canonical SMILES
COC1=C(C2=C(CN([C@@H](C2)C(=O)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5
InChI
InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChIKey
GHBCIXGRCZIPNQ-MHZLTWQESA-N
Cross-matching ID
PubChem CID
9937291
CAS Number
1316755-16-4
UNII
P0FN522VTO
DrugBank ID
DB16266
TTD ID
D0O0JP
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin II receptor type-2 (AGTR2) TTQVOEI AGTR2_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 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: 8374).
3 Clinical pipeline report, company report or official report of Spinifex.