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Israpafant

CAT: 0013-GTR19197451-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197451-01Size:25 mg
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Description
Israpafant
CAS Number
117279-73-9
Field of Research
Pharmacology & Drug Discovery
Smiles
CC=1N2C3=C (C (=NC (C) C2=NN1) C4=C (Cl) C=CC=C4) C=C (CCC5=CC=C (CC (C) C) C=C5) S3
Molecular Formula
C28H29ClN4S
Molecular Weight
489.07
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(2-Chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine

PAF antagonist

CAS Number117279-73-9
PubChem CID119175
IUPAC Name7-(2-chlorophenyl)-9,13-dimethyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Molecular FormulaC28H29ClN4S
Molecular Weight489.1
XLogP7.5
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity709
SMILES
CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C
InChI
InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3
InChIKey
RMSWMRJVUJSDGN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine
CAS: 117279-73-9
CID: 119175
Formula: C28H29ClN4S
MW: 489.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.1
XLogP37.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass488.1801458
Monoisotopic Mass488.1801458
Topological Polar Surface Area71.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity709
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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CatalogName
HY-106837Israpafant

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