RKI-1447 - Moligand™, ≥98% , Inhibitor of CDC42 binding protein kinase alpha;Inhibitor of DM1 protein kinase;Inhibitor of LIM domain kinase 1;Inhibitor of myosin light chain kinase;Inhibitor of p21 (RAC1) activated kinase 1;Inhibitor of protein kinase N1;, Inhibitor of CDC42 binding protein kinase alpha;Inhibitor of DM1 protein kinase;Inhibitor of LIM domain kinase 1;Inhibitor of myosin light chain kinase;Inhibitor of p21 (RAC1) activated kinase 1;Inhibitor of protein kinase N1;Inhibitor of Rho associated c

CAS: 1342278-01-6 Cat. No.: R126531 Molecular Weight: 326.37 PubChem CID: 60138149

GRADE & PURITY Moligand™, ≥98%

Synonyms

NCGC00371153-09 | 1-[(3-hydroxyphenyl)methyl]-3-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]urea | US9221808, 1bo-HCl | BR172011 | FD5032 | FT-0700170 | HY-15755 | compound 5g [PMID 23275831] | F8GZ6C9MKZ | Q27088558 | 1-(3-hydroxybenzyl)-3-(4-(pyridin-4-yl)thiazo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

RKI-1447 is a potent inhibitor of ROCK1 and ROCK2, with IC50 of 14.5 nM and 6.2 nM, respectively, has anti-invasive and antitumor activities.

Specifications

Synonyms

NCGC00371153-09 | 1-[(3-hydroxyphenyl)methyl]-3-[4-(pyridin-4-yl)-1, 3-thiazol-2-yl]urea | US9221808, 1bo-HCl | BR172011 | FD5032 | FT-0700170 | HY-15755 | compound 5g [PMID 23275831] | F8GZ6C9MKZ | Q27088558 | 1-(3-hydroxybenzyl)-3-(4-(pyridin-4-yl)thiazo

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CDC42 binding protein kinase alpha;Inhibitor of DM1 protein kinase;Inhibitor of LIM domain kinase 1;Inhibitor of myosin light chain kinase;Inhibitor of p21 (RAC1) activated kinase 1;Inhibitor of protein kinase N1;Inhibitor of Rho associated c

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)O)CNC(=O)NC2=NC(=CS2)C3=CC=NC=C3
• IUPAC Name: 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
• InChIKey: GDVRVPIXWXOKQO-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
• Isomeric SMILES: C1=CC(=CC(=C1)O)CNC(=O)NC2=NC(=CS2)C3=CC=NC=C3
• PubChem CID: 60138149
• Molecular Weight: 326.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4-disubstituted thiazoles
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Benzene and substituted derivatives Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Urea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

DMPK Tchem Myotonin-protein kinase (1 Activities)

Discover Target: DMPK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ROCK2 Tclin Rho-associated protein kinase 2 (5 Activities)

Discover Target: ROCK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ROCK1 Tclin Rho-associated protein kinase 1 (5 Activities)

Discover Target: ROCK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PKN1 Tchem Serine/threonine-protein kinase N1 (1 Activities)

Discover Target: PKN1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LIMK1 Tchem LIM domain kinase 1 (1 Activities)

Discover Target: LIMK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CDC42BPA Tchem Serine/threonine-protein kinase MRCK alpha (1 Activities)

Discover Target: CDC42BPA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PAK1 Tchem Serine/threonine-protein kinase PAK 1 (1 Activities)

Discover Target: PAK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MYLK Tchem Myosin light chain kinase, smooth muscle (1 Activities)

Discover Target: MYLK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U2OS (164939 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK-293T (167025 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 25°C: DMSO 65 mg/mL; Water <1 mg/mL; EtOH <1 mg/mL
• Molecular Weight: 326.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 326.084 Da
• Monoisotopic Mass: 326.084 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1