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LX-7101 hydrochloride

CAT: 0931-T32985-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T32985-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1374644-80-0
Target
PKA, ROCK, LIM Kinase
Related Pathways
Cytoskeletal Signaling, Tyrosine Kinase/Adaptors, Stem Cells, Cell Cycle/Checkpoint
Purity
0.9896
Bioactivity
LX-7101 hydrochloride is a potent LIMK and ROCK2 inhibitor with antihypertensive activity, inhibits LIMK1/2, ROCK, PKA, and can be used to study glaucoma.
Smiles
Cl.O=C(OC1=CC=CC(=C1)NC(=O)C2(CN)CCN(C=3N=CN=C4NC=C(C43)C)CC2)N(C)C
Molecular Formula
C23H29N7O3 xHCl
Molecular Weight
487.99
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

LX-7101 hydrochloride
CAS Number1374644-80-0
PubChem CID56962368
IUPAC Name[3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate;hydrochloride
Molecular FormulaC23H30ClN7O3
Molecular Weight488.0
Topological Polar Surface Area129
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity698
SMILES
CC1=CNC2=C1C(=NC=N2)N3CCC(CC3)(CN)C(=O)NC4=CC(=CC=C4)OC(=O)N(C)C.Cl
InChI
InChI=1S/C23H29N7O3.ClH/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3;/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27);1H
InChIKey
ZQRGQMCNRINKRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LX-7101 hydrochloride
CAS: 1374644-80-0
CID: 56962368
Formula: C23H30ClN7O3
MW: 488.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass487.2098655
Monoisotopic Mass487.2098655
Topological Polar Surface Area129 Ų
Heavy Atom Count34
Formal Charge0
Complexity698
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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