8020-7005 Screening compound: 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazolo[3,4-d][1,3]thiazin-3(2H)-one

8020-7005 Screening compound: 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazolo[3,4-d][1,3]thiazin-3(2H)-one
8020-7005 Screening compound: 1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazolo[3,4-d][1,3]thiazin-3(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-7005
1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazolo[3,4-d][1,3]thiazin-3(2H)-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

8020-7005

Molecular Formula

C21H27N3O4S (C21 H27 N3 O4 S)

Compound Name

1-cyclohexyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrazolo[3,4-d][1,3]thiazin-3(2H)-one

IUPAC name

1-cyclohexyl-6-methyl-4-(345-trimethoxyphenyl)-1H2H3H4H-pyrazolo[34-d][13]thiazin-3-one

SMILES

CC(SC1c(cc2OC)cc(OC)c2OC)=NC(N(C2CCCCC2)N2)=C1C2=O

InChI

InChI=1S/C21H27N3O4S/c1-12-22-20-17(21(25)23-24(20)14-8-6-5-7-9-14)19(29-12)13-10-15(26-2)18(28-4)16(11-13)27-3/h10-11,14,19H,5-9H2,1-4H3,(H,23,25)/t19-/m1/s1

InChI Key

AYDJGXBTSNSDBT-LJQANCHMSA-N

MDL Number (MFCD)

MFCD26098641

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.53

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

3.785

Distribution Coefficient, logD

3.784

Water Solubility, LogSw

-3.86

Polar Surface Area

59.108

Acid Dissociation Constant (pKa)

10.43

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.38

8020-7005 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-7005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-7005?
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What is the minimum amount of 8020-7005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-7005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-7005
  • 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 8020-7005 available by request