D302-0039 Screening compound: 2-{4-[1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-2-methoxyphenoxy}acetamide

D302-0039 Screening compound: 2-{4-[1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-2-methoxyphenoxy}acetamide
D302-0039 Screening compound: 2-{4-[1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-2-methoxyphenoxy}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D302-0039
2-{4-[1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-2-methoxyphenoxy}acetamide

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

D302-0039

Molecular Formula

C23H21N5O4S2 (C23 H21 N5 O4 S2)

Compound Name

2-{4-[1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-2-methoxyphenoxy}acetamide

IUPAC name

2-{4-[1-(13-benzothiazol-2-yl)-3-methyl-7-oxo-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-4-yl]-2-methoxyphenoxy}acetamide

SMILES

Cc(c(C(c(cc1)cc(OC)c1OCC(N)=O)SC1)c2NC1=O)nn2-c1nc(cccc2)c2s1

InChI

InChI=1S/C23H21N5O4S2/c1-12-20-21(13-7-8-15(16(9-13)31-2)32-10-18(24)29)33-11-19(30)26-22(20)28(27-12)23-25-14-5-3-4-6-17(14)34-23/h3-9,21H,10-11H2,1-2H3,(H2,24,29)(H,26,30)/t21-/m1/s1

InChI Key

RGNPKGZSZWBLJL-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14817434

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.812

Distribution Coefficient, logD

2.809

Water Solubility, LogSw

-3.28

Polar Surface Area

97.562

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

5.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.70

D302-0039 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 D302-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D302-0039?
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What is the minimum amount of D302-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D302-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D302-0039
  • 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 D302-0039 available by request