VPS34-IN1 - Moligand™, ≥98% , Inhibitor of phosphatidylinositol 3-kinase catalytic subunit type 3, CAS No.1383716-33-3, Inhibitor of phosphatidylinositol 3-kinase catalytic subunit type 3

CAS: 1383716-33-3 Cat. No.: V413898 Molecular Weight: 425.91 PubChem CID: 57404276

GRADE & PURITY Moligand™, ≥98%

Synonyms

Vps34-IN-12-​Propanol,1-​[[2-​[(2-​chloro-​4-​pyridinyl)​amino]​-​4'-​(cyclopropylmethyl)​[4,​5'-​bipyrimidin]​-​2'-​yl]​amino]​-​2-​methyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

VPS34-IN1 Vps34-IN1 is a potent and highly selective Vps34 inhibitor with IC50 of 25 nM invitro,which does not significantly inhibit the isoforms of class I as well as class II PI3Ks. Vps34-IN1 modulates autophagy .

Targets

Vps34 (Cell-free assay) 25 nM

In vitro

Administration of VPS34-IN1 to cells induces a rapid dose-dependent dispersal of a specific PtdIns(3)P-binding probe from endosome membranes, within 1min, without affecting the ability of class I PI3K to regulate Akt. It can also induce a rapid ~50-60% loss of SGK3 phosphorylation within 1min. VPS34-IN1 has no inhibition to the SGK2 isoform that does not possess a PtdIns(3)P-binding PX domain.

Specifications

Synonyms

Vps34-IN-12-​Propanol, 1-​[[2-​[(2-​chloro-​4-​pyridinyl)​amino]​-​4'-​(cyclopropylmethyl)​[4, ​5'-​bipyrimidin]​-​2'-​yl]​amino]​-​2-​methyl-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Vps34-IN1 is a potent and highly selective Vps34 inhibitor with IC50 of 25 nM invitro, which does not significantly inhibit the isoforms of class I as well as class II PI3Ks. Vps34-IN1 modulates autophagy.

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 phosphatidylinositol 3-kinase catalytic subunit type 3

Purity

≥98%

Product Properties

• ALogP: 3.672
• HBD Count: 2
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 504771594
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771594
• Canonical Smiles: CC(C)(CNC1=NC=C(C(=N1)CC2CC2)C3=NC(=NC=C3)NC4=CC(=NC=C4)Cl)O
• IUPAC Name: 1-[[5-[2-[(2-chloropyridin-4-yl)amino]pyrimidin-4-yl]-4-(cyclopropylmethyl)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
• InChIKey: AWNXKZVIZARMME-UHFFFAOYSA-N
• INCHI: 1S/C21H24ClN7O/c1-21(2,30)12-26-19-25-11-15(17(29-19)9-13-3-4-13)16-6-8-24-20(28-16)27-14-5-7-23-18(22)10-14/h5-8,10-11,13,30H,3-4,9,12H2,1-2H3,(H,25,26,29)(H,23,24,27,28)
• Isomeric SMILES: CC(C)(CNC1=NC=C(C(=N1)CC2CC2)C3=NC(=NC=C3)NC4=CC(=NC=C4)Cl)O
• PubChem CID: 57404276
• MeSH Entry Terms: 1-((2-((2-chloropyridin-4yl)amino)-4'-(cyclopropylmethyl)-(4,5'-bipyrimidin)-2'-yl)amino)-2-methylpropan-2-ol;VPS34-IN1
• Molecular Weight: 425.91

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: Secondary alkylarylamines Aminopyridines and derivatives 2-halopyridines Aryl chlorides Tertiary alcohols Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridine - Aminopyrimidine - 2-halopyridine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Tertiary alcohol - Azacycle - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic 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)

PIK3C3 Tchem Phosphatidylinositol 3-kinase catalytic subunit type 3 (2 Activities)

Discover Target: PIK3C3

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

PI4KB Tchem PI4-kinase beta subunit (1593 Activities)

Discover Target: PI4KB

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

STK17A Tchem Serine/threonine-protein kinase 17A (1791 Activities)

Discover Target: STK17A

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

U2OS (164939 Activities)

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

HepG2 (196354 Activities)

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

MAPK15 Tchem Mitogen-activated protein kinase 15 (766 Activities)

Discover Target: MAPK15

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

PIK3C2B Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide (438 Activities)

Discover Target: PIK3C2B

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

MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1167 Activities)

Discover Target: MAP3K7

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

PIP5K1A Tbio Phosphatidylinositol-4-phosphate 5-kinase type-1 alpha (308 Activities)

Discover Target: PIP5K1A

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

PIK3C3 Tchem Phosphatidylinositol 3-kinase catalytic subunit type 3 (535 Activities)

Discover Target: PIK3C3

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

PIK3C2A Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (139 Activities)

Discover Target: PIK3C2A

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

PIK3C2G Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma (327 Activities)

Discover Target: PIK3C2G

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

PIP5K1C Tchem Phosphatidylinositol-4-phosphate 5-kinase type-1 gamma (331 Activities)

Discover Target: PIP5K1C

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

SARS-CoV-2 (38078 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 85 mg/mL (199.57 mM); Ethanol: 85 mg/mL (199.57 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 85
• DMSO(mM) Max Solubility: 199.5726797
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 425.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 425.173 Da
• Monoisotopic Mass: 425.173 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 549.000
• 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