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CDD-1431

CAT: 0804-HY-171249Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-171249Size:1 Each
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Description
CDD-1431 is a low-nanomolar selective kinase inhibitors of BMPR2, with Kiapp value of 20.6 nM. CDD-1431 suppresses BRE-reporter activity, with an IC50 of 4.87 μM. BMP controls cellular processes across many tissue types, including the kidney, skeletal muscle, heart, and reproductive organs. BMP induces ectopic bone formation[1].
CAS Number
3034216-31-1
UNSPSC
12352005
Target
TGF-β Receptor
Related Pathways
TGF-beta/Smad
Field of Research
Endocrinology; Cardiovascular Disease
Smiles
COC(C=N1)=C(N2CCN(C3=CC=CC(CNC(C4=CC=C(CCC(NC)=O)C=C4)=O)=C3)CC2)N=C1NC5=CC(S(=O)(N)=O)=CC=C5
Molecular Formula
C33H38N8O5S
Molecular Weight
658.77
References & Citations
[1]Modukuri RK, et al. Discovery of Highly Potent and BMPR2-Selective Kinase Inhibitors Using DNA-Encoded Chemical Library Screening. J Med Chem. 2023 Feb 9;66 (3) :2143-2160.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CID 171849409
CAS Number3034216-31-1
PubChem CID171849409
IUPAC NameN-[[3-[4-[5-methoxy-2-(3-sulfamoylanilino)pyrimidin-4-yl]piperazin-1-yl]phenyl]methyl]-4-[3-(methylamino)-3-oxopropyl]benzamide
Molecular FormulaC33H38N8O5S
Molecular Weight658.8
XLogP2.9
Topological Polar Surface Area180
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count47
Formal Charge0
Complexity1110
SMILES
CNC(=O)CCC1=CC=C(C=C1)C(=O)NCC2=CC(=CC=C2)N3CCN(CC3)C4=NC(=NC=C4OC)NC5=CC(=CC=C5)S(=O)(=O)N
InChI
InChI=1S/C33H38N8O5S/c1-35-30(42)14-11-23-9-12-25(13-10-23)32(43)36-21-24-5-3-7-27(19-24)40-15-17-41(18-16-40)31-29(46-2)22-37-33(39-31)38-26-6-4-8-28(20-26)47(34,44)45/h3-10,12-13,19-20,22H,11,14-18,21H2,1-2H3,(H,35,42)(H,36,43)(H2,34,44,45)(H,37,38,39)
InChIKey
HSNLCCKRVCPONE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 171849409
CAS: 3034216-31-1
CID: 171849409
Formula: C33H38N8O5S
MW: 658.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight658.8
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass658.26858752
Monoisotopic Mass658.26858752
Topological Polar Surface Area180 Ų
Heavy Atom Count47
Formal Charge0
Complexity1110
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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