D068-0180 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0180 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-methyl-4-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0180 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-methyl-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 D068-0180
1-(2,2-dimethyloxan-4-yl)-3-methyl-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

D068-0180

Molecular Formula

C21H27N3O2S (C21 H27 N3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)OCCC1n1nc(C)c(C(c2ccc(C)cc2)SC2)c1NC2=O

InChI

InChI=1S/C21H27N3O2S/c1-13-5-7-15(8-6-13)19-18-14(2)23-24(20(18)22-17(25)12-27-19)16-9-10-26-21(3,4)11-16/h5-8,16,19H,9-12H2,1-4H3,(H,22,25)

InChI Key

WQZYJOMTGPABST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04023373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.756

Distribution Coefficient, logD

3.756

Water Solubility, LogSw

-3.88

Polar Surface Area

46.454

Acid Dissociation Constant (pKa)

11.62

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.40

D068-0180 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D068-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0180?
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What is the minimum amount of D068-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0180
  • 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 D068-0180 available by request