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CDDO-3P-Im

CAT: 0804-HY-135953-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-135953-01Size:5 mg
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Description
CDDO-3P-Im is an analogue of CDDO-Imidazolide with chemopreventive effect. CDDO-3P-Im can reduce the size and the severity of the lung tumors in mouse lung cancer model[1]. CDDO-3P-Im is a orally active necroptosis inhibitor that can be used for the research of ischemia/reperfusion (I/R) [2].
CAS Number
1883650-95-0
UNSPSC
12352005
Target
Apoptosis
Type
Reference compound
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cddo-3p-im.html
Purity
98.19
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
CC(C)([C@](CC[C@@]([C@@]1(CC[C@]2(CCC(C)(C[C@]2([C@]13[H])[H])C)C(N4C=C(C5=CC=CN=C5)N=C4)=O)C)6C)7[H])C(C(C#N)=C[C@]7(C)C6=CC3=O)=O
Molecular Formula
C39H46N4O3
Molecular Weight
618.81
References & Citations
[1]Cao M , et al. Novel synthetic pyridyl analogues of CDDO-Imidazolide are useful new tools in cancer prevention. Pharmacol Res. 2015 Oct;100:135-47.|[2]Yuanyuan Wang, et al. Discovery of bardoxolone derivatives as novel orally active necroptosis inhibitors. Eur J Med Chem. 2020 Nov 21;113030.
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

CDDO-3P-Im
CAS Number1883650-95-0
PubChem CID135397766
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-pyridin-3-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
Molecular FormulaC39H46N4O3
Molecular Weight618.8
XLogP7.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count46
Formal Charge0
Complexity1480
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)N6C=C(N=C6)C7=CN=CC=C7
InChI
InChI=1S/C39H46N4O3/c1-34(2)12-14-39(33(46)43-22-27(42-23-43)24-9-8-16-41-21-24)15-13-38(7)31(26(39)19-34)28(44)17-30-36(5)18-25(20-40)32(45)35(3,4)29(36)10-11-37(30,38)6/h8-9,16-18,21-23,26,29,31H,10-15,19H2,1-7H3/t26-,29-,31-,36-,37+,38+,39-/m0/s1
InChIKey
GXKRPLQWYWDFQN-CXUPGZSSSA-N
Chemical Structure
2D Structure
2D structure of CDDO-3P-Im
CAS: 1883650-95-0
CID: 135397766
Formula: C39H46N4O3
MW: 618.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.8
XLogP37.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass618.35699134
Monoisotopic Mass618.35699134
Topological Polar Surface Area106 Ų
Heavy Atom Count46
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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