D434-0813 Screening compound: 2-[4-(azepane-1-sulfonyl)phenyl]-5-{[(pyridin-3-yl)methyl]amino}-1,3-oxazole-4-carbonitrile

D434-0813 Screening compound: 2-[4-(azepane-1-sulfonyl)phenyl]-5-{[(pyridin-3-yl)methyl]amino}-1,3-oxazole-4-carbonitrile
D434-0813 Screening compound: 2-[4-(azepane-1-sulfonyl)phenyl]-5-{[(pyridin-3-yl)methyl]amino}-1,3-oxazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D434-0813
2-[4-(azepane-1-sulfonyl)phenyl]-5-{[(pyridin-3-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

D434-0813

Molecular Formula

C22H23N5O3S (C22 H23 N5 O3 S)

Compound Name

2-[4-(azepane-1-sulfonyl)phenyl]-5-{[(pyridin-3-yl)methyl]amino}-1,3-oxazole-4-carbonitrile

IUPAC name

2-[4-(azepane-1-sulfonyl)phenyl]-5-{[(pyridin-3-yl)methyl]amino}-13-oxazole-4-carbonitrile

SMILES

N#Cc1c(NCc2cnccc2)oc(-c(cc2)ccc2S(N2CCCCCC2)(=O)=O)n1

InChI

InChI=1S/C22H23N5O3S/c23-14-20-22(25-16-17-6-5-11-24-15-17)30-21(26-20)18-7-9-19(10-8-18)31(28,29)27-12-3-1-2-4-13-27/h5-11,15,25H,1-4,12-13,16H2

InChI Key

MYRJWCYMKKGVDE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09762386

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.717

Distribution Coefficient, logD

2.703

Water Solubility, LogSw

-3.04

Polar Surface Area

87.837

Acid Dissociation Constant (pKa)

16.12

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

D434-0813 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 D434-0813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D434-0813?
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What is the minimum amount of D434-0813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D434-0813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D434-0813
  • 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 D434-0813 available by request