(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide - Moligand™ , Inhibitor of CDC42 binding protein kinase alpha;Inhibitor of Rho associated coiled-coil containing protein kinase 2, CAS No.S608652, Inhibitor of CDC42 binding protein kinase alpha;Inhibitor of Rho associated coiled-coil containing protein kinase 2

CAS: S608652 Cat. No.: S608652 PubChem CID: 90668081

GRADE & PURITY Moligand™

Synonyms

compound 11d

Storage

Room temperature

Specifications

Synonyms

compound 11d

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CDC42 binding protein kinase alpha;Inhibitor of Rho associated coiled-coil containing protein kinase 2

Names and Identifiers

• Canonical Smiles: OCCCOc1cc(ccc1NC(=O)[C@@H]1COc2c(C1)cc(cc2)OC)c1c[nH]nc1
• IUPAC Name: (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• InChIKey: YHIPVWFQESXDIE-KRWDZBQOSA-N
• INCHI: 1S/C23H25N3O5/c1-29-19-4-6-21-16(10-19)9-17(14-31-21)23(28)26-20-5-3-15(18-12-24-25-13-18)11-22(20)30-8-2-7-27/h3-6,10-13,17,27H,2,7-9,14H2,1H3,(H,24,25)(H,26,28)/t17-/m0/s1
• Isomeric SMILES: COC1=CC2=C(C=C1)OC[C@H](C2)C(=O)NC3=C(C=C(C=C3)C4=CNN=C4)OCCCO
• PubChem CID: 90668081

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: 1-benzopyrans Anilides Phenoxy compounds N-arylamides Anisoles Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Chromane - Benzopyran - 1-benzopyran - Anilide - Phenoxy compound - Anisole - N-arylamide - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

ROCK2 Tclin Rho-associated protein kinase 2 (1 Activities)

Discover Target: ROCK2

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)

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

Mechanisms of Action