CID 16020046 - Moligand™, 10mM in DMSO , Antagonist of GPR55, CAS No.834903-43-4, Antagonist of GPR55

CAS: 834903-43-4 Cat. No.: C426162 Molecular Weight: 425.44 EC Number: 806-167-3

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid | 4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxidanylidene-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid | AKOS001791768 | Antibiotic PA 114 B1 | CCG-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1, 4-dihydropyrrolo[3, 4-d]pyrazol-5-yl]benzoic acid | 4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxidanylidene-1, 4-dihydropyrrolo[3, 4-c]pyrazol-5-yl]benzoic acid | AKOS001791768 | Antibiotic PA 114 B1 | CCG-

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

CID16020046 is a potent and a selective GPR55 antagonist that inhibits GPR55-mediated ERK1/2 phosphorylation. CID16020046 inhibits LPI-induced Ca2+ signaling in HEK-GPR55 cells.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of GPR55

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC=C5)O
• IUPAC Name: 4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
• InChIKey: VGUQVYZXABOXCX-UHFFFAOYSA-N
• INCHI: 1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)
• Isomeric SMILES: CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC=C5)O
• Molecular Weight: 425.44
• Reaxy-Rn: 24043045
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24043045&ln=

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: Benzoic acids Pyrrolopyrazoles 2-heteroaryl carboxamides Benzoyl derivatives Toluenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzoic acid or derivatives - Benzoic acid - 2-heteroaryl carboxamide - Benzoyl - Pyrrolopyrazole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrrole - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - 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)

GPR55 Tclin G-protein coupled receptor 55 (1 Activities)

Discover Target: GPR55

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)

Discover Target: GPR55

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

M1AAP Zinc aminopeptidase (902 Activities)

Discover Target: M1AAP

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 425.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 425.138 Da
• Monoisotopic Mass: 425.138 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 701.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Li Dong-Dong, Li Zi-Xuan, Zhou Yang-Fan, Jin Ling, Liang Wan-Li, Xu Wen-Dong, Luo Xiang, Xiao Guan-Di, Chen Qi-Jun, Xie Ting, Xu Hui, Liu Yang, Cai Hong-Fei, Cao Yun-Feng, Sun Wan-Yang, Li Yi-Fang, Liang Lei, Liu Ju-Yan, Wu Yan-Ping, He Rong-Rong.  (2025)  Ganoderma lucidum spore oil alleviates psychological stress-evoked tumor progression by enhancing FcγR-mediated macrophage phagocytosis.  Chinese Medicine,  20  (1): (1-18).  [PMID:40660309] [10.1186/s13020-025-01168-0]