D561-0694 Screening compound: 2-{5-[(2,5-dimethylphenoxy)methyl]furan-2-yl}-5-{[(furan-2-yl)methyl]amino}-1,3-oxazole-4-carbonitrile

D561-0694 Screening compound: 2-{5-[(2,5-dimethylphenoxy)methyl]furan-2-yl}-5-{[(furan-2-yl)methyl]amino}-1,3-oxazole-4-carbonitrile
D561-0694 Screening compound: 2-{5-[(2,5-dimethylphenoxy)methyl]furan-2-yl}-5-{[(furan-2-yl)methyl]amino}-1,3-oxazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D561-0694
2-{5-[(2,5-dimethylphenoxy)methyl]furan-2-yl}-5-{[(furan-2-yl)methyl]amino}-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

D561-0694

Molecular Formula

C22H19N3O4 (C22 H19 N3 O4)

Compound Name

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

IUPAC name

2-{5-[(25-dimethylphenoxy)methyl]furan-2-yl}-5-{[(furan-2-yl)methyl]amino}-13-oxazole-4-carbonitrile

SMILES

Cc1cc(OCc2ccc(-c3nc(C#N)c(NCc4ccco4)o3)o2)c(C)cc1

InChI

InChI=1S/C22H19N3O4/c1-14-5-6-15(2)20(10-14)27-13-17-7-8-19(28-17)22-25-18(11-23)21(29-22)24-12-16-4-3-9-26-16/h3-10,24H,12-13H2,1-2H3

InChI Key

SASCOKPBRDGEAD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.971

Distribution Coefficient, logD

4.971

Water Solubility, LogSw

-4.65

Polar Surface Area

69.182

Acid Dissociation Constant (pKa)

15.11

Base Dissociation Constant (pKb)

-4.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

D561-0694 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D561-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D561-0694?
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What is the minimum amount of D561-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D561-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D561-0694
  • 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 D561-0694 available by request