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]
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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: CHEBI:45993
CAS Number: 95-16-9
TTD ID: D07NYX

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aryl hydrocarbon receptor (AHR)	OTFE4EYE	AHR_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Evaluating the interactions of vertebrate receptors with persistent pollutants and antifouling pesticides using recombinant yeast assays. Anal Bioanal Chem. 2006 Jul;385(6):1012-9. doi: 10.1007/s00216-006-0476-4. Epub 2006 May 17.