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ATZ-1993

CAT: 0013-GTR19210195-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210195-01Size:25 mg
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Description
ATZ-1993 is a selective endothelin receptor antagonist used in research to investigate the endothelin system. It is applied in both in vitro binding assays and in vivo models to study cardiovascular diseases, pulmonary hypertension, and cancer pathophysiology.
CAS Number
219705-77-8
Smiles
C (CC) (N1C2=C (C (C (O) =O) =N1) CCC=3C2=CC=C (OCC=4C=NC=NC4) C3) C5=CC (OCC) =CC=C5
Molecular Formula
C28H28N4O4
Molecular Weight
484.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Atz-1993

structure in first source

CAS Number219705-77-8
PubChem CID9935039
IUPAC Name1-[1-(3-ethoxyphenyl)propyl]-7-(pyrimidin-5-ylmethoxy)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
Molecular FormulaC28H28N4O4
Molecular Weight484.5
XLogP4.7
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity720
SMILES
CCC(C1=CC(=CC=C1)OCC)N2C3=C(CCC4=C3C=CC(=C4)OCC5=CN=CN=C5)C(=N2)C(=O)O
InChI
InChI=1S/C28H28N4O4/c1-3-25(20-6-5-7-21(13-20)35-4-2)32-27-23-11-9-22(36-16-18-14-29-17-30-15-18)12-19(23)8-10-24(27)26(31-32)28(33)34/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,33,34)
InChIKey
GEVQMCFWDDZLMU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Atz-1993
CAS: 219705-77-8
CID: 9935039
Formula: C28H28N4O4
MW: 484.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass484.21105539
Monoisotopic Mass484.21105539
Topological Polar Surface Area99.4 Ų
Heavy Atom Count36
Formal Charge0
Complexity720
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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