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
UNII
9Q765ZIF8L
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.