ML 315 (hydrochloride)

CAT: 0804-HY-117608A-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-117608A-01Size:5 mg

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Description

ML 315 is a selective dual inhibitor of CDK and DYRK with IC50s of 68 nM and 282 nM, respectively. ML 315 is used in cancer and neurological disease research[1].

CAS Number

2172559-91-8

Product Name Alternative

Desmethyldoxepin (hydrochloride)

UNSPSC

12352005

Hazard Statement

H315, H319, H335

Target

CDK; DYRK

Type

Reference compound

Related Pathways

Cell Cycle/DNA Damage; Protein Tyrosine Kinase/RTK

Applications

Cancer-Kinase/protease

Field of Research

Cancer; Neurological Disease

Assay Protocol

https://www.medchemexpress.com/ml-315-hydrochloride.html

Purity

98.75

Solubility

DMSO : 50 mg/mL (ultrasonic; warming; heat to 60°C)

Smiles

[H]Cl.ClC1=CC(CNC2=NC=NC=C2C3=CC=C4OCOC4=C3)=CC(Cl)=C1

Molecular Formula

C18H14Cl3N3O2

Molecular Weight

410.68

Precautions

H315, H319, H335

References & Citations

[1]Coombs TC, et al. Small-molecule pyrimidine inhibitors of the cdc2-like (Clk) and dual specificity tyrosine phosphorylation-regulated (Dyrk) kinases: development of chemical probe ML315. Bioorg Med Chem Lett. 2013 Jun 15;23 (12) :3654-61.

Shipping Conditions

Room Temperature

Storage Conditions

4°C (Powder, sealed storage, away from moisture)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

ML 315 hydrochloride

CAS Number	2172559-91-8
PubChem CID	127021037
IUPAC Name	5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine;hydrochloride
Molecular Formula	C18H14Cl3N3O2
Molecular Weight	410.7
Topological Polar Surface Area	56.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	435

SMILES

C1OC2=C(O1)C=C(C=C2)C3=CN=CN=C3NCC4=CC(=CC(=C4)Cl)Cl.Cl

InChI

InChI=1S/C18H13Cl2N3O2.ClH/c19-13-3-11(4-14(20)6-13)7-22-18-15(8-21-9-23-18)12-1-2-16-17(5-12)25-10-24-16;/h1-6,8-9H,7,10H2,(H,21,22,23);1H

InChIKey

MNCDEAAKKQCKSX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2172559-91-8

CID: 127021037

Formula: C18H14Cl3N3O2

MW: 410.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	410.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	409.015160
Monoisotopic Mass	409.015160
Topological Polar Surface Area	56.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	435
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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ML 315 (hydrochloride)

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