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LE-540

CAT: 0013-GTR19273072-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273072-02Size:10 mg
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Description
LE-540 is a selective retinoic acid receptor β (RARβ) antagonist with a Ki value of 0.22 μM. It shows potential for use in cancer research, particularly in studies focusing on breast and lung cancer.
CAS Number
188645-44-5
Smiles
O=C (O) C=1C=CC (=CC1) C2=NC=3C=C4C (=CC3N (C=5C=6C=CC=CC6C=CC25) C) C (C) (C) CCC4 (C) C
Molecular Formula
C33H32N2O2
Molecular Weight
488.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 10458226
CAS Number188645-44-5
PubChem CID10458226
IUPAC Name4-(2,18,18,21,21-pentamethyl-2,14-diazapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(15),3(12),4,6,8,10,13,16,22-nonaen-13-yl)benzoic acid
Molecular FormulaC33H32N2O2
Molecular Weight488.6
XLogP8.7
Topological Polar Surface Area52.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count37
Formal Charge0
Complexity900
SMILES
CC1(CCC(C2=CC3=C(C=C21)N=C(C4=C(N3C)C5=CC=CC=C5C=C4)C6=CC=C(C=C6)C(=O)O)(C)C)C
InChI
InChI=1S/C33H32N2O2/c1-32(2)16-17-33(3,4)26-19-28-27(18-25(26)32)34-29(21-10-12-22(13-11-21)31(36)37)24-15-14-20-8-6-7-9-23(20)30(24)35(28)5/h6-15,18-19H,16-17H2,1-5H3,(H,36,37)
InChIKey
WJVKVKNDLOYKSA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 10458226
CAS: 188645-44-5
CID: 10458226
Formula: C33H32N2O2
MW: 488.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.6
XLogP38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass488.246378268
Monoisotopic Mass488.246378268
Topological Polar Surface Area52.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity900
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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