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DDR1-IN-9

CAT: 0804-HY-167745-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-167745-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DDR1-IN-9 is a selective inhibitor of DDR1 with significant kinase activity suppression, exhibiting a Kd value of 4.7 nM and an IC50 value of 9.4 nM. DDR1-IN-9 demonstrates reduced potency against a diverse panel of 400 nonmutated kinases, indicating its specificity. Additionally, DDR1-IN-9 shows favorable pharmacokinetic properties and potential therapeutic effects in a model of pulmonary fibrosis.
CAS Number
1934246-20-4
UNSPSC
12352005
Target
Discoidin Domain Receptor
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ddr1-in-9.html
Purity
99.64
Smiles
C[C@H]1C2=CC=C(C(NC3=CC(N4C=NC(C)=C4)=CC(C(F)(F)F)=C3)=O)C=C2CN(C5=CN=CN=C5)C1
Molecular Formula
C26H23F3N6O
Molecular Weight
492.50
References & Citations
[1]Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(S)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-2-(pyrimidin-5-yl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CAS Number1934246-20-4
PubChem CID137796291
IUPAC Name(4S)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
Molecular FormulaC26H23F3N6O
Molecular Weight492.5
XLogP4.1
Topological Polar Surface Area75.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity762
SMILES
C[C@@H]1CN(CC2=C1C=CC(=C2)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)N4C=C(N=C4)C)C5=CN=CN=C5
InChI
InChI=1S/C26H23F3N6O/c1-16-11-34(23-9-30-14-31-10-23)13-19-5-18(3-4-24(16)19)25(36)33-21-6-20(26(27,28)29)7-22(8-21)35-12-17(2)32-15-35/h3-10,12,14-16H,11,13H2,1-2H3,(H,33,36)/t16-/m1/s1
InChIKey
CMJJZRAAQMUAFH-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of (S)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-2-(pyrimidin-5-yl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CAS: 1934246-20-4
CID: 137796291
Formula: C26H23F3N6O
MW: 492.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass492.18854386
Monoisotopic Mass492.18854386
Topological Polar Surface Area75.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity762
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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