D302-0022 Screening compound: 1-(1,3-benzothiazol-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D302-0022 Screening compound: 1-(1,3-benzothiazol-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D302-0022 Screening compound: 1-(1,3-benzothiazol-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D302-0022
1-(1,3-benzothiazol-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

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

D302-0022

Molecular Formula

C21H18N4OS3 (C21 H18 N4 OS3)

Compound Name

1-(1,3-benzothiazol-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(13-benzothiazol-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

Cc(c(C(c(cc1)ccc1SC)SC1)c2NC1=O)nn2-c1nc(cccc2)c2s1

InChI

InChI=1S/C21H18N4OS3/c1-12-18-19(13-7-9-14(27-2)10-8-13)28-11-17(26)23-20(18)25(24-12)21-22-15-5-3-4-6-16(15)29-21/h3-10,19H,11H2,1-2H3,(H,23,26)/t19-/m1/s1

InChI Key

XDUHLVMNUKQJJQ-LJQANCHMSA-N

MDL Number (MFCD)

MFCD14817420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.296

Distribution Coefficient, logD

5.292

Water Solubility, LogSw

-5.32

Polar Surface Area

48.958

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

5.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

D302-0022 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D302-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D302-0022?
Check Price and Availability of D302-0022, 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 D302-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D302-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D302-0022
  • 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 D302-0022 available by request