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Asalin

CAT: 0013-GTR19199478-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199478-03Size:100 mg
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Description
Asalin is a small molecule compound with antineoplastic properties, intended for research use. It is utilized in oncology studies to investigate mechanisms of cancer cell inhibition in both in vitro cellular assays and in vivo animal models.
CAS Number
13425-94-0
Smiles
N (CCCl) (CCCl) C1=CC=C (CC (C (N[C@@H] (C (OCC) =O) C (C) C) =O) NC (C) =O) C=C1
Molecular Formula
C22H33Cl2N3O4
Molecular Weight
474.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cifelin

RN given refers to cpd without isomeric designation; structure

CAS Number13425-94-0
PubChem CID83436
IUPAC Nameethyl (2R)-2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-methylbutanoate
Molecular FormulaC22H33Cl2N3O4
Molecular Weight474.4
XLogP2.8
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Heavy Atom Count31
Formal Charge0
Complexity563
SMILES
CCOC(=O)[C@@H](C(C)C)NC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C
InChI
InChI=1S/C22H33Cl2N3O4/c1-5-31-22(30)20(15(2)3)26-21(29)19(25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19?,20-/m1/s1
InChIKey
LGLLXTFYYXSARU-GFOWMXPYSA-N
Chemical Structure
2D Structure
2D structure of Cifelin
CAS: 13425-94-0
CID: 83436
Formula: C22H33Cl2N3O4
MW: 474.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Exact Mass473.1848119
Monoisotopic Mass473.1848119
Topological Polar Surface Area87.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity563
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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