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CK-571

CAT: 0013-GTR19275000-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19275000-02Size:10 mg
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Description
CK-571 is a potent and selective inhibitor of smooth muscle myosin-2 (SMM) with an IC50 of 86 nM. The compound exhibits IC50 values of 2.3, 42, and 0.58 μM for cardiac myosin (CMM), skeletal muscle myosin (SKM), and non-muscle myosin-2A (NMM-2A), respectively. CK-571 is utilized in research on asthma, chronic obstructive pulmonary disease, and other smooth muscle-related disorders.
CAS Number
1119536-89-8
Smiles
N (C (OC[C@@H] (N (C (NCC1=C (Cl) C (F) =CC=C1) =O) C) C[C@H] (CO) O) =O) C2=CC3=C (C=N2) C=CC=C3
Molecular Formula
C24H26ClFN4O5
Molecular Weight
504.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-{[(2-Chloro-3-Fluorobenzyl)carbamoyl](Methyl)amino}-3,4-Dideoxy-5-O-(Isoquinolin-3-Ylcarbamoyl)-D-Erythro-Pentitol
CAS Number1119536-89-8
PubChem CID57947912
IUPAC Name[(2S,4R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,5-dihydroxypentyl] N-isoquinolin-3-ylcarbamate
Molecular FormulaC24H26ClFN4O5
Molecular Weight504.9
XLogP2.7
Topological Polar Surface Area124
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity692
SMILES
CN([C@@H](C[C@H](CO)O)COC(=O)NC1=CC2=CC=CC=C2C=N1)C(=O)NCC3=C(C(=CC=C3)F)Cl
InChI
InChI=1S/C24H26ClFN4O5/c1-30(23(33)28-12-17-7-4-8-20(26)22(17)25)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34)/t18-,19+/m0/s1
InChIKey
HLEXQOJKMXKUKE-RBUKOAKNSA-N
Chemical Structure
2D Structure
2D structure of 4-{[(2-Chloro-3-Fluorobenzyl)carbamoyl](Methyl)amino}-3,4-Dideoxy-5-O-(Isoquinolin-3-Ylcarbamoyl)-D-Erythro-Pentitol
CAS: 1119536-89-8
CID: 57947912
Formula: C24H26ClFN4O5
MW: 504.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.9
XLogP32.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass504.1575758
Monoisotopic Mass504.1575758
Topological Polar Surface Area124 Ų
Heavy Atom Count35
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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