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Kras4B G12D-IN-1

CAT: 0013-GTR19244512-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19244512-01Size:1 g
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Description
Kras4B G12D-IN-1 is a Kras4B G12D inhibitor with anticancer effects. Kras4B G12D-IN-1 decreases Kras protein expression in mouse embryonic fibroblasts (MEF) expressing Kras4B G12D (WO2016179558A1, Comp 994566) .
CAS Number
2042365-85-3
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (268.19 mM; Ultrasonic)
Smiles
C (=O) (C1=C (OC) C=CC (Cl) =C1) N2C[C@@H] (CNS (C=C) (=O) =O) CCC2
Molecular Formula
C16H21ClN2O4S
Molecular Weight
372.87
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Kras4B G12D-IN-1
CAS Number2042365-85-3
PubChem CID145184470
IUPAC NameN-[[(3S)-1-(5-chloro-2-methoxybenzoyl)piperidin-3-yl]methyl]ethenesulfonamide
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.9
XLogP2.3
Topological Polar Surface Area84.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity549
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)N2CCC[C@@H](C2)CNS(=O)(=O)C=C
InChI
InChI=1S/C16H21ClN2O4S/c1-3-24(21,22)18-10-12-5-4-8-19(11-12)16(20)14-9-13(17)6-7-15(14)23-2/h3,6-7,9,12,18H,1,4-5,8,10-11H2,2H3/t12-/m1/s1
InChIKey
OUHXNDKRYIEFPD-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Kras4B G12D-IN-1
CAS: 2042365-85-3
CID: 145184470
Formula: C16H21ClN2O4S
MW: 372.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.9
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass372.0910560
Monoisotopic Mass372.0910560
Topological Polar Surface Area84.1 Ų
Heavy Atom Count24
Formal Charge0
Complexity549
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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