D068-0193 Screening compound: 1-(2,2-dimethyloxan-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0193 Screening compound: 1-(2,2-dimethyloxan-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0193 Screening compound: 1-(2,2-dimethyloxan-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-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 D068-0193
1-(2,2-dimethyloxan-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-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

D068-0193

Molecular Formula

C23H31N3O4S (C23 H31 N3 O4 S)

Compound Name

1-(2,2-dimethyloxan-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(22-dimethyloxan-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CC(C)(C1)OCCC1n1nc(C)c(C(c(cc2)cc(COC)c2OC)SC2)c1NC2=O

InChI

InChI=1S/C23H31N3O4S/c1-14-20-21(15-6-7-18(29-5)16(10-15)12-28-4)31-13-19(27)24-22(20)26(25-14)17-8-9-30-23(2,3)11-17/h6-7,10,17,21H,8-9,11-13H2,1-5H3,(H,24,27)

InChI Key

LNJMTQSVOWHKDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811719

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.117

Distribution Coefficient, logD

3.117

Water Solubility, LogSw

-3.30

Polar Surface Area

62.509

Acid Dissociation Constant (pKa)

11.62

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.50

D068-0193 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D068-0193 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0193?
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What is the minimum amount of D068-0193 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0193
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0193
  • 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 D068-0193 available by request