D068-0067 Screening compound: 1-(butan-2-yl)-3-hydroxy-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0067 Screening compound: 1-(butan-2-yl)-3-hydroxy-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0067 Screening compound: 1-(butan-2-yl)-3-hydroxy-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0067
1-(butan-2-yl)-3-hydroxy-4-(4-methylphenyl)-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

D068-0067

Molecular Formula

C17H21N3O2S (C17 H21 N3 O2 S)

Compound Name

1-(butan-2-yl)-3-hydroxy-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(butan-2-yl)-3-hydroxy-4-(4-methylphenyl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CCC(C)n(c(N1)c2C(c3ccc(C)cc3)SCC1=O)nc2O

InChI

InChI=1S/C17H21N3O2S/c1-4-11(3)20-16-14(17(22)19-20)15(23-9-13(21)18-16)12-7-5-10(2)6-8-12/h5-8,11,15H,4,9H2,1-3H3,(H,18,21)(H,19,22)

InChI Key

HVRAYMIOXVLSME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04008792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.200

Distribution Coefficient, logD

2.558

Water Solubility, LogSw

-3.20

Polar Surface Area

55.994

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.20

D068-0067 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

BRD4 Targeted Library (4534 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
  • Others
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D068-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0067?
Check Price and Availability of D068-0067, 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 D068-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0067
  • 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 D068-0067 available by request