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Con B-1

CAT: 0013-GTR19212129-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212129-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ConB-1 is a highly selective and potent small molecule inhibitor of anaplastic lymphoma kinase (ALK) . It demonstrates significant efficacy in both cellular and animal models of ALK-driven cancers while exhibiting a favorable safety profile with minimal toxicity to healthy cells, making it a valuable research tool for oncology studies.
CAS Number
2415537-51-6
Field of Research
Cardiovascular Research, Signal Transduction
Smiles
CC=1C (=CC (OC (C) C) =C (NC=2N=C (NC3=C (S (C (C) C) (=O) =O) C=CC=C3) C (Cl) =CN2) C1) C4CCN (CCC (NCCOCCNC (C=C) =O) =O) CC4
Molecular Formula
C38H52ClN7O6S
Molecular Weight
770.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(2-(2-(3-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)propanamido)ethoxy)ethyl)acrylamide
CAS Number2415537-51-6
PubChem CID162654290
IUPAC Name3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]propanamide
Molecular FormulaC38H52ClN7O6S
Molecular Weight770.4
XLogP5.9
Topological Polar Surface Area172
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Heavy Atom Count53
Formal Charge0
Complexity1250
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)CCC(=O)NCCOCCNC(=O)C=C)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C38H52ClN7O6S/c1-7-35(47)40-15-20-51-21-16-41-36(48)14-19-46-17-12-28(13-18-46)29-23-33(52-25(2)3)32(22-27(29)6)44-38-42-24-30(39)37(45-38)43-31-10-8-9-11-34(31)53(49,50)26(4)5/h7-11,22-26,28H,1,12-21H2,2-6H3,(H,40,47)(H,41,48)(H2,42,43,44,45)
InChIKey
XGZORHKVFKUMAV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(2-(3-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)propanamido)ethoxy)ethyl)acrylamide
CAS: 2415537-51-6
CID: 162654290
Formula: C38H52ClN7O6S
MW: 770.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight770.4
XLogP35.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Exact Mass769.3388313
Monoisotopic Mass769.3388313
Topological Polar Surface Area172 Ų
Heavy Atom Count53
Formal Charge0
Complexity1250
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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