PF-04620110 - Moligand™, 10mM in DMSO , Inhibitor of diacylglycerol O-acyltransferase 1, CAS No.1109276-89-2, Inhibitor of diacylglycerol O-acyltransferase 1

CAS: 1109276-89-2 Cat. No.: P420608 Molecular Weight: 396.44 EC Number: 802-421-2

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

{Trans-4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]cyclohexyl} Acetic Acid | CCG-268606 | PD065492 | Q27088315 | F83814 | GTPL7829 | {Trans-4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6(5H)-yl)phenyl]cyclohe

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

PF-04620110

Specifications

Synonyms

{Trans-4-[4-(4-amino-5-oxo-7, 8-dihydropyrimido[5, 4-f][1, 4]oxazepin-6(5H)-yl)phenyl]cyclohexyl} Acetic Acid | CCG-268606 | PD065492 | Q27088315 | F83814 | GTPL7829 | {Trans-4-[4-(4-amino-5-oxo-7, 8-dihydropyrimido[5, 4-f][1, 4]oxazepin-6(5H)-yl)phenyl]cyclohe

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Potent and selective DGAT-1 inhibitor (IC50= 19 nM). Exhibits >1000-fold selectivity for DGAT-1 over DGAT-2, and no significant activity against a range of other enzymes, ion channels and receptors. Reduces plasma triglyceride levels in a rat lipid challe

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

INHIBITOR

Mechanism of action

Inhibitor of diacylglycerol O-acyltransferase 1

Names and Identifiers

• Canonical Smiles: C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)N3CCOC4=NC=NC(=C4C3=O)N
• IUPAC Name: 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
• InChIKey: GEVVQZHMFVFGLN-UHFFFAOYSA-N
• INCHI: 1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)
• Isomeric SMILES: C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)N3CCOC4=NC=NC(=C4C3=O)N
• WGK Germany: 3
• Molecular Weight: 396.44
• Reaxy-Rn: 27209755
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27209755&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Alkyl aryl ethers Benzene and substituted derivatives Imidolactams Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Lactams Oxacyclic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Lactam - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (8 Activities)

Discover Target: DGAT1

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

Caco-2 (12174 Activities)

Explore this target

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

DGAT2 Tchem Diacylglycerol O-acyltransferase 2 (347 Activities)

Discover Target: DGAT2

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

DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (1719 Activities)

Discover Target: DGAT1

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

Liver microsomes (16955 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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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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

Plasma (328 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 396.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 396.18 Da
• Monoisotopic Mass: 396.18 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 587.000
• 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