D302-0049 Screening compound: 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D302-0049 Screening compound: 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D302-0049 Screening compound: 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D302-0049
1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-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

D302-0049

Molecular Formula

C20H14F2N4OS2 (C20 H14 F2 N4 OS2)

Compound Name

1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(13-benzothiazol-2-yl)-4-(35-difluorophenyl)-3-methyl-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

Cc(c(C(c1cc(F)cc(F)c1)SC1)c2NC1=O)nn2-c1nc(cccc2)c2s1

InChI

InChI=1S/C20H14F2N4OS2/c1-10-17-18(11-6-12(21)8-13(22)7-11)28-9-16(27)24-19(17)26(25-10)20-23-14-4-2-3-5-15(14)29-20/h2-8,18H,9H2,1H3,(H,24,27)/t18-/m1/s1

InChI Key

FOBOVGGRYVVCGE-GOSISDBHSA-N

MDL Number (MFCD)

MFCD14817444

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.747

Distribution Coefficient, logD

4.743

Water Solubility, LogSw

-4.54

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

15.00

D302-0049 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

KRAS-Targeted Library (16000 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
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D302-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D302-0049?
Check Price and Availability of D302-0049, 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 D302-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D302-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D302-0049
  • 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 D302-0049 available by request