Y043-0649 Screening compound: N-(1H-indol-5-yl)-6-[3-oxo-1,2-benzisothiazol-2(3H)-yl]hexanamide

Y043-0649 Screening compound: N-(1H-indol-5-yl)-6-[3-oxo-1,2-benzisothiazol-2(3H)-yl]hexanamide
Y043-0649 Screening compound: N-(1H-indol-5-yl)-6-[3-oxo-1,2-benzisothiazol-2(3H)-yl]hexanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y043-0649
N-(1H-indol-5-yl)-6-[3-oxo-1,2-benzisothiazol-2(3H)-yl]hexanamide

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

Y043-0649

Molecular Formula

C21H21N3O2S (C21 H21 N3 O2 S)

Compound Name

N-(1H-indol-5-yl)-6-[3-oxo-1,2-benzisothiazol-2(3H)-yl]hexanamide

IUPAC name

N-(1H-indol-5-yl)-6-(3-oxo-23-dihydro-12-benzothiazol-2-yl)hexanamide

SMILES

O=C(CCCCCN1Sc(cccc2)c2C1=O)Nc(cc1)cc2c1[nH]cc2

InChI

InChI=1S/C21H21N3O2S/c25-20(23-16-9-10-18-15(14-16)11-12-22-18)8-2-1-5-13-24-21(26)17-6-3-4-7-19(17)27-24/h3-4,6-7,9-12,14,22H,1-2,5,8,13H2,(H,23,25)

InChI Key

OMKQVXFWCVYFKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16625266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.262

Distribution Coefficient, logD

3.262

Water Solubility, LogSw

-3.57

Polar Surface Area

50.536

Acid Dissociation Constant (pKa)

12.38

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.81

Y043-0649 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 Y043-0649 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y043-0649?
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What is the minimum amount of Y043-0649 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y043-0649
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y043-0649
  • 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 Y043-0649 available by request