D068-0072 Screening compound: 1-(butan-2-yl)-3-hydroxy-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0072 Screening compound: 1-(butan-2-yl)-3-hydroxy-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0072 Screening compound: 1-(butan-2-yl)-3-hydroxy-4-(2-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0072
1-(butan-2-yl)-3-hydroxy-4-(2-propoxyphenyl)-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

D068-0072

Molecular Formula

C19H25N3O3S (C19 H25 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCCOc1c(C(c2c(N3)n(C(C)CC)nc2O)SCC3=O)cccc1

InChI

InChI=1S/C19H25N3O3S/c1-4-10-25-14-9-7-6-8-13(14)17-16-18(20-15(23)11-26-17)22(12(3)5-2)21-19(16)24/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,20,23)(H,21,24)

InChI Key

DMEDOSBUNUBGRY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04012792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.941

Distribution Coefficient, logD

3.299

Water Solubility, LogSw

-3.88

Polar Surface Area

63.498

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.40

D068-0072 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 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
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D068-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0072?
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What is the minimum amount of D068-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0072
  • 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 D068-0072 available by request