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DY268

CAT: 1568-C18342-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C18342-01Size:5 mg
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CAS Number
1609564-75-1
SKU
C18342-5mg
Smiles
O=C (C1=CN (CC2=CC (OC) =CC=C2) N=C1C3=CC=C (C) C=C3) NC4=CC=C (C) C (S (=O) (N5CCOCC5) =O) =C4
Molecular Formula
C30H32N4O5S
Additionnal Information
DY268 is a farnesoid X receptor (FXR) antagonist with an IC50 of 7.5 nM. In cellular assays, it inhibits FXR transactivation with an IC50 of 468 nM. This compound has applications in drug-induced liver injury (DILI) research.

Chemical Information

1-(3-methoxybenzyl)-N-(4-methyl-3-(morpholinosulfonyl)phenyl)-3-(p-tolyl)-1H-pyrazole-4-carboxamide
CAS Number1609564-75-1
PubChem CID90656831
IUPAC Name1-[(3-methoxyphenyl)methyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
Molecular FormulaC30H32N4O5S
Molecular Weight560.7
XLogP3.8
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity931
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2C(=O)NC3=CC(=C(C=C3)C)S(=O)(=O)N4CCOCC4)CC5=CC(=CC=C5)OC
InChI
InChI=1S/C30H32N4O5S/c1-21-7-10-24(11-8-21)29-27(20-33(32-29)19-23-5-4-6-26(17-23)38-3)30(35)31-25-12-9-22(2)28(18-25)40(36,37)34-13-15-39-16-14-34/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,35)
InChIKey
KQSPAAPFKIEUGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-methoxybenzyl)-N-(4-methyl-3-(morpholinosulfonyl)phenyl)-3-(p-tolyl)-1H-pyrazole-4-carboxamide
CAS: 1609564-75-1
CID: 90656831
Formula: C30H32N4O5S
MW: 560.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.7
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass560.20934131
Monoisotopic Mass560.20934131
Topological Polar Surface Area111 Ų
Heavy Atom Count40
Formal Charge0
Complexity931
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA7729-10DY268

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