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LY2623091

CAT: 0013-GTR19234007-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234007-02Size:50 mg
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Description
LY2623091 is a mineralocorticoid receptor antagonist used in research for resistant hypertension. Its clearance is mediated by CYP3A4, and its pharmacokinetics are significantly altered by co-administration with CYP3A4 inhibitors. This compound is a tool for investigating hypertension mechanisms in both in vitro binding assays and in vivo animal models.
CAS Number
1162264-07-4
Field of Research
Metabolism Research
Smiles
C (=C\1/C=2C (OCC=3C1=CC=CC3) =CC (F) =CC2) \C=4C=C5C (=CC4) N ([C@@H] (CN6CCOCC6) C) C (NC (N) =O) =N5
Molecular Formula
C30H30FN5O3
Molecular Weight
527.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ly-2623091

LY-2623091 is under investigation in clinical trial NCT02194465 (A Study of LY2623091 in Participants With High Blood Pressure).

CAS Number1162264-07-4
PubChem CID42636651
IUPAC Name[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(2R)-1-morpholin-4-ylpropan-2-yl]benzimidazol-2-yl]urea
Molecular FormulaC30H30FN5O3
Molecular Weight527.6
XLogP3.5
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity885
SMILES
C[C@H](CN1CCOCC1)N2C3=C(C=C(C=C3)/C=C\4/C5=C(C=C(C=C5)F)OCC6=CC=CC=C64)N=C2NC(=O)N
InChI
InChI=1S/C30H30FN5O3/c1-19(17-35-10-12-38-13-11-35)36-27-9-6-20(15-26(27)33-30(36)34-29(32)37)14-25-23-5-3-2-4-21(23)18-39-28-16-22(31)7-8-24(25)28/h2-9,14-16,19H,10-13,17-18H2,1H3,(H3,32,33,34,37)/b25-14+/t19-/m1/s1
InChIKey
YPCLDHGBEKZGEB-RUDKWAFVSA-N
Chemical Structure
2D Structure
2D structure of Ly-2623091
CAS: 1162264-07-4
CID: 42636651
Formula: C30H30FN5O3
MW: 527.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass527.23326800
Monoisotopic Mass527.23326800
Topological Polar Surface Area94.6 Ų
Heavy Atom Count39
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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