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BTS 39542

CAT: 0804-HY-126038Size: 1 EachDry Ice: NoHazardous: No
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Description
BTS 39542 is an orally active inhibitor for Na+ K+ Cl cotransport system, that exhibits diuretic activity, and can be used in hypertension and edema research[1].
CAS Number
57410-31-8
UNSPSC
12352005
Target
Chloride Channel; Potassium Channel; Sodium Channel
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/bts-39542.html
Smiles
O=C(CC1N(NC(C2=C1C=C(C=C2)Cl)=O)C3=CC=C4SN=NC4=C3)O
Molecular Formula
C16H11ClN4O3S
Molecular Weight
374.80
References & Citations
[1]Aiton JF, et al., Diuretic action of BTS 39542 (dihydrophthalazin-1-ylacetic acid) is consistent with inhibition of Na + K + Cl cotransport. Biochem Pharmacol. 1982 Sep 1;31 (17) :2827-30.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Bts 39542

structure given in first source

CAS Number57410-31-8
PubChem CID189166
IUPAC Name2-[2-(1,2,3-benzothiadiazol-5-yl)-7-chloro-4-oxo-1,3-dihydrophthalazin-1-yl]acetic acid
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.8
XLogP2.9
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity553
SMILES
C1=CC2=C(C=C1N3C(C4=C(C=CC(=C4)Cl)C(=O)N3)CC(=O)O)N=NS2
InChI
InChI=1S/C16H11ClN4O3S/c17-8-1-3-10-11(5-8)13(7-15(22)23)21(19-16(10)24)9-2-4-14-12(6-9)18-20-25-14/h1-6,13H,7H2,(H,19,24)(H,22,23)
InChIKey
YKRGBMIQMLLNND-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bts 39542
CAS: 57410-31-8
CID: 189166
Formula: C16H11ClN4O3S
MW: 374.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.8
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass374.0240391
Monoisotopic Mass374.0240391
Topological Polar Surface Area124 Ų
Heavy Atom Count25
Formal Charge0
Complexity553
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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