D361-1662 Screening compound: 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid

D361-1662 Screening compound: 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid
D361-1662 Screening compound: 4-[1-(4-ethylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D361-1662
4-[1-(4-ethylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid

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

D361-1662

Molecular Formula

C22H21N3O3S (C22 H21 N3 O3 S)

Compound Name

4-[1-(4-ethylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid

IUPAC name

4-[1-(4-ethylphenyl)-3-methyl-7-oxo-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-4-yl]benzoic acid

SMILES

CCc(cc1)ccc1-n1nc(C)c(C(c(cc2)ccc2C(O)=O)SC2)c1NC2=O

InChI

InChI=1S/C22H21N3O3S/c1-3-14-4-10-17(11-5-14)25-21-19(13(2)24-25)20(29-12-18(26)23-21)15-6-8-16(9-7-15)22(27)28/h4-11,20H,3,12H2,1-2H3,(H,23,26)(H,27,28)/t20-/m1/s1

InChI Key

MHRCORQBAUODHZ-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD14824983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.380

Distribution Coefficient, logD

1.408

Water Solubility, LogSw

-4.08

Polar Surface Area

67.830

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-2.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

D361-1662 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with D361-1662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D361-1662?
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What is the minimum amount of D361-1662 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D361-1662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D361-1662
  • 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 D361-1662 available by request