Details of the Drug

General Information of Drug (ID: DMV7MPL)

Drug Name
BENZOTHIAZOLE
Synonyms
BENZOTHIAZOLE; 95-16-9; BENZO[D]THIAZOLE; 1,3-Benzothiazole; Benzosulfonazole; 1-Thia-3-azaindene; Vangard BT; benzothiazol; USAF EK-4812; benzthiazole; CHEBI:45993; FEMA Number 3256; UNII-G5BW2593EP; O-2857; FEMA No. 3256; CCRIS 7893; HSDB 2796; NSC 8040; EINECS 202-396-2; BRN 0109468; AI3-05742; G5BW2593EP; IOJUPLGTWVMSFF-UHFFFAOYSA-N; MFCD00005775; Benzothiazole, 97%; DSSTox_CID_4586; DSSTox_RID_77458; DSSTox_GSID_24586; CAS-95-16-9; BOT; Benzothiazole, 96%; 1,3-Benzothiazole #; ACMC-209rv5; Epitope ID:138946; EC 202-396-2; SCHEMBL8430
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 135.19
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C7H5NS
IUPAC Name
1,3-benzothiazole
Canonical SMILES
C1=CC=C2C(=C1)N=CS2
InChI
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKey
IOJUPLGTWVMSFF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7222
ChEBI ID
CHEMBL510309
CAS Number
95-16-9
TTD ID
D07NYX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.