D068-0176 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-[4-methoxy-3-(methoxymethyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0176 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-[4-methoxy-3-(methoxymethyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0176 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-[4-methoxy-3-(methoxymethyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D068-0176
1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-[4-methoxy-3-(methoxymethyl)phenyl]-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

D068-0176

Molecular Formula

C22H29N3O5S (C22 H29 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)OCCC1n(c(N1)c2C(c(cc3)cc(COC)c3OC)SCC1=O)nc2O

InChI

InChI=1S/C22H29N3O5S/c1-22(2)10-15(7-8-30-22)25-20-18(21(27)24-25)19(31-12-17(26)23-20)13-5-6-16(29-4)14(9-13)11-28-3/h5-6,9,15,19H,7-8,10-12H2,1-4H3,(H,23,26)(H,24,27)

InChI Key

RRMSPNKGBOSWLD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860391

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.376

Distribution Coefficient, logD

1.734

Water Solubility, LogSw

-2.81

Polar Surface Area

78.892

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

54.50

D068-0176 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Eccentric PPI Library (11937 compounds)

Nucleoside Mimetics Library (2197 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
Targets:
  • Others

References: we are preparing a list of scientific research reports with D068-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0176?
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What is the minimum amount of D068-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0176
  • 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 D068-0176 available by request