D314-0496 Screening compound: 2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}-N-(5-chloro-2-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

Chemical Structure Depiction of ChemDiv screening compound D314-0496
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}-N-(5-chloro-2-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

Available from 1 mg

Formats:

Glass Vials (4ml Glass Vials VWR #97047-678)
96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D314-0496

Molecular Formula

C₂₅H₂₃ClN₄O₃S (C25 H23 ClN4 O3 S)

Compound Name

2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}-N-(5-chloro-2-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

IUPAC name

2-{4-[(2H-13-benzodioxol-5-yl)methyl]-35-dimethyl-1H-pyrazol-1-yl}-N-(5-chloro-2-methylphenyl)-4-methyl-13-thiazole-5-carboxamide

SMILES

Cc1c(Cc(cc2)cc3c2OCO3)c(C)nn1-c1nc(C)c(C(Nc2c(C)ccc(Cl)c2)=O)s1

InChI

InChI=1S/C25H23ClN4O3S/c1-13-5-7-18(26)11-20(13)28-24(31)23-15(3)27-25(34-23)30-16(4)19(14(2)29-30)9-17-6-8-21-22(10-17)33-12-32-21/h5-8,10-11H,9,12H2,1-4H3,(H,28,31)

InChI Key

RWHRXEFDICGFBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14818203

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.545

Distribution Coefficient, logD

5.520

Water Solubility, LogSw

-5.87

Polar Surface Area

64.291

Acid Dissociation Constant (pK_a)

8.63

Base Dissociation Constant (pK_b)

3.70

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

24.00

D314-0496 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

Antiviral Annotated Library (21441 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Human Proteases Annotated Library (2868 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:

Therapeutical areas:

Infections
Immune system
animal
Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Cancer
Digestive system
Respiratory tract
Nervous system
Eye
Cardiovascular

Targets:

GPCR

Mechanism of action:

Receptor's ligands

References: we are preparing a list of scientific research reports with D314-0496 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D314-0496?
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What is the minimum amount of D314-0496 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for D314-0496
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for D314-0496

0.5–50 mg of dry powder sample in single glass vials, custom vials
DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D314-0496 available by request