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DDR1/2 inhibitor-2

CAT: 0013-GTR19230241-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230241-01Size:5 mg
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Description
DDR1/2 Inhibitor-2 (Example 31) is a potent small molecule inhibitor of DDR1 and DDR2 kinases with IC50 values under 100 nM. It is a valuable research tool for investigating the role of these kinases in cancer biology and fibrotic diseases, supporting both in vitro and in vivo experimental studies.
CAS Number
2908756-11-4
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
N (C1=C2C (C=CN (CC (NC=3C=C (C (F) (F) F) C=NC3) =O) C2=O) =CC=C1) C=4C=C5C (=CC4) N (C) N=C5
Molecular Formula
C25H19F3N6O2
Molecular Weight
492.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DDR1/2 inhibitor-2
CAS Number2908756-11-4
PubChem CID167472931
IUPAC Name2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
Molecular FormulaC25H19F3N6O2
Molecular Weight492.5
XLogP4
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity854
SMILES
CN1C2=C(C=C(C=C2)NC3=CC=CC4=C3C(=O)N(C=C4)CC(=O)NC5=CN=CC(=C5)C(F)(F)F)C=N1
InChI
InChI=1S/C25H19F3N6O2/c1-33-21-6-5-18(9-16(21)11-30-33)31-20-4-2-3-15-7-8-34(24(36)23(15)20)14-22(35)32-19-10-17(12-29-13-19)25(26,27)28/h2-13,31H,14H2,1H3,(H,32,35)
InChIKey
JUQLDWCLIQVXCI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DDR1/2 inhibitor-2
CAS: 2908756-11-4
CID: 167472931
Formula: C25H19F3N6O2
MW: 492.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass492.15215836
Monoisotopic Mass492.15215836
Topological Polar Surface Area92.2 Ų
Heavy Atom Count36
Formal Charge0
Complexity854
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

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