Y070-4005 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-tert-butylphenyl)-1,3-oxazole-4-carbonitrile

Y070-4005 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-tert-butylphenyl)-1,3-oxazole-4-carbonitrile
Y070-4005 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-tert-butylphenyl)-1,3-oxazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound Y070-4005
5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-tert-butylphenyl)-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

Y070-4005

Molecular Formula

C22H21N3O3 (C22 H21 N3 O3)

Compound Name

5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-tert-butylphenyl)-1,3-oxazole-4-carbonitrile

IUPAC name

5-{[(2H-13-benzodioxol-5-yl)methyl]amino}-2-(4-tert-butylphenyl)-13-oxazole-4-carbonitrile

SMILES

CC(C)(C)c(cc1)ccc1-c1nc(C#N)c(NCc(cc2)cc3c2OCO3)o1

InChI

InChI=1S/C22H21N3O3/c1-22(2,3)16-7-5-15(6-8-16)20-25-17(11-23)21(28-20)24-12-14-4-9-18-19(10-14)27-13-26-18/h4-10,24H,12-13H2,1-3H3

InChI Key

UBQYFBPISFOOQG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04163796

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.43

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

5.060

Distribution Coefficient, logD

5.060

Water Solubility, LogSw

-4.75

Polar Surface Area

63.393

Acid Dissociation Constant (pKa)

16.84

Base Dissociation Constant (pKb)

-5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

Y070-4005 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 Y070-4005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y070-4005?
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What is the minimum amount of Y070-4005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y070-4005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y070-4005
  • 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 Y070-4005 available by request