D561-0453 Screening compound: 2-{5-[(3,4-dimethylphenoxy)methyl]furan-2-yl}-5-(methylamino)-1,3-oxazole-4-carbonitrile

D561-0453 Screening compound: 2-{5-[(3,4-dimethylphenoxy)methyl]furan-2-yl}-5-(methylamino)-1,3-oxazole-4-carbonitrile
D561-0453 Screening compound: 2-{5-[(3,4-dimethylphenoxy)methyl]furan-2-yl}-5-(methylamino)-1,3-oxazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D561-0453
2-{5-[(3,4-dimethylphenoxy)methyl]furan-2-yl}-5-(methylamino)-1,3-oxazole-4-carbonitrile

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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D561-0453

Molecular Formula

C18H17N3O3 (C18 H17 N3 O3)

Compound Name

2-{5-[(3,4-dimethylphenoxy)methyl]furan-2-yl}-5-(methylamino)-1,3-oxazole-4-carbonitrile

IUPAC name

2-{5-[(34-dimethylphenoxy)methyl]furan-2-yl}-5-(methylamino)-13-oxazole-4-carbonitrile

SMILES

Cc(cc1)c(C)cc1OCc1ccc(-c2nc(C#N)c(NC)o2)o1

InChI

InChI=1S/C18H17N3O3/c1-11-4-5-13(8-12(11)2)22-10-14-6-7-16(23-14)18-21-15(9-19)17(20-3)24-18/h4-8,20H,10H2,1-3H3

InChI Key

QIEJZZYNRZMVLW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833519

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.885

Distribution Coefficient, logD

3.885

Water Solubility, LogSw

-3.94

Polar Surface Area

61.769

Acid Dissociation Constant (pKa)

17.42

Base Dissociation Constant (pKb)

-4.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

D561-0453 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D561-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D561-0453?
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What is the minimum amount of D561-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D561-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D561-0453
  • 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 D561-0453 available by request