D302-0178 Screening compound: 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D302-0178 Screening compound: 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D302-0178 Screening compound: 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D302-0178
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)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

D302-0178

Molecular Formula

C27H27N5O2S (C27 H27 N5 O2 S)

Compound Name

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

IUPAC name

1-(46-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

Cc(c(C(c(cc1)ccc1OCCc1ccccc1)SC1)c2NC1=O)nn2-c1nc(C)cc(C)n1

InChI

InChI=1S/C27H27N5O2S/c1-17-15-18(2)29-27(28-17)32-26-24(19(3)31-32)25(35-16-23(33)30-26)21-9-11-22(12-10-21)34-14-13-20-7-5-4-6-8-20/h4-12,15,25H,13-14,16H2,1-3H3,(H,30,33)/t25-/m1/s1

InChI Key

KMNSCOCTEAQVTF-RUZDIDTESA-N

MDL Number (MFCD)

MFCD14817512

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.834

Distribution Coefficient, logD

4.690

Water Solubility, LogSw

-4.63

Polar Surface Area

63.679

Acid Dissociation Constant (pKa)

12.17

Base Dissociation Constant (pKb)

7.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

D302-0178 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cardiovascular
  • Metabolic
  • Immune system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D302-0178 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D302-0178?
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What is the minimum amount of D302-0178 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D302-0178
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D302-0178
  • 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 D302-0178 available by request