3680-0028 Screening compound: N~1~-(tert-butyl)-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-3-phenyl-2-propenoyl]hydrazino}propanamide

3680-0028 Screening compound: N~1~-(tert-butyl)-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-3-phenyl-2-propenoyl]hydrazino}propanamide
3680-0028 Screening compound: N~1~-(tert-butyl)-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-3-phenyl-2-propenoyl]hydrazino}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3680-0028
N~1~-(tert-butyl)-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-3-phenyl-2-propenoyl]hydrazino}propanamide

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

3680-0028

Molecular Formula

C23H26N4O4S (C23 H26 N4 O4 S)

Compound Name

N~1~-(tert-butyl)-3-{1-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-[(E)-3-phenyl-2-propenoyl]hydrazino}propanamide

IUPAC name

N-tert-butyl-3-[(2E)-N'-(11-dioxo-1lambda62-benzothiazol-3-yl)-3-phenylprop-2-enehydrazido]propanamide

SMILES

CC(C)(C)NC(CCN(C(c1c2cccc1)=NS2(=O)=O)NC(/C=C/c1ccccc1)=O)=O

InChI

InChI=1S/C23H26N4O4S/c1-23(2,3)24-20(28)15-16-27(25-21(29)14-13-17-9-5-4-6-10-17)22-18-11-7-8-12-19(18)32(30,31)26-22/h4-14H,15-16H2,1-3H3,(H,24,28)(H,25,29)

InChI Key

HQCPZJBAGBTCAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02951264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.883

Distribution Coefficient, logD

2.864

Water Solubility, LogSw

-3.63

Polar Surface Area

90.241

Acid Dissociation Constant (pKa)

8.76

Base Dissociation Constant (pKb)

5.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

3680-0028 in Drug Discovery

Included in Screening Libraries

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 3680-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3680-0028?
Check Price and Availability of 3680-0028, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3680-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3680-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3680-0028
  • 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 3680-0028 available by request