Details of the Drug

General Information of Drug (ID: DMQVLZH)

Drug Name
T-62
Synonyms
40312-34-3; T-62; T62; UNII-9Q765ZIF8L; CHEMBL57997; 9Q765ZIF8L; 3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine; (2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(4-chlorophenyl)methanone; 2-Amino-3-(4-chlorobenzoyl)-5,6,7,8-tetrahydrobenzothiophene; (2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-chlorophenyl)methanone; (2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)-(4-chloro-phenyl)-methanone; BAS 01842965; AC1Q50OD; AC1LH2S9; Oprea1_104969; Oprea1_077736; SCHEMBL135569; CTK6G9061; DTXSID20193322
Indication
Disease Entry ICD 11 Status REF
Neuropathic pain 8E43.0 Discontinued in Phase 1 [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 291.8
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H14ClNOS
IUPAC Name
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone
Canonical SMILES
C1CCC2=C(C1)C(=C(S2)N)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
InChIKey
OTZVBZFYMFTYKH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
855908
CAS Number
40312-34-3
DrugBank ID
DB12919
TTD ID
D0L3YX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.