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DDR1 inhibitor 7rh

CAT: 1410-M11812-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M11812-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DDR1 inhibitor 7rh is a potent, selective, ATP-competitive, orally available Discoidin domain receptor 1 (DDR1) inhibitor with IC50 of 6.8 nM in cell-free kinase assays.
CAS Number
1429617-90-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
546.598
Molecular Formula
C30H29F3N6O
Notes
Research use only, not for human use.
Receptor
DDR1|DDR2

Chemical Information

4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CAS Number1429617-90-2
PubChem CID71550931
IUPAC Name4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
Molecular FormulaC30H29F3N6O
Molecular Weight546.6
XLogP4.5
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity925
SMILES
CCC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)CN3CCN(CC3)C)C#CC4=CN5C(=CC=N5)N=C4
InChI
InChI=1S/C30H29F3N6O/c1-3-23-6-7-25(16-24(23)5-4-21-18-34-28-8-9-35-39(28)20-21)29(40)36-27-15-22(14-26(17-27)30(31,32)33)19-38-12-10-37(2)11-13-38/h6-9,14-18,20H,3,10-13,19H2,1-2H3,(H,36,40)
InChIKey
DDLPXZXBWGJRGK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CAS: 1429617-90-2
CID: 71550931
Formula: C30H29F3N6O
MW: 546.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.6
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass546.23549406
Monoisotopic Mass546.23549406
Topological Polar Surface Area65.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity925
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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