D361-1772 Screening compound: 1-(3-chloro-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D361-1772 Screening compound: 1-(3-chloro-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D361-1772 Screening compound: 1-(3-chloro-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-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 D361-1772
1-(3-chloro-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-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

D361-1772

Molecular Formula

C22H22ClN3O3S (C22 H22 ClN3 O3 S)

Compound Name

1-(3-chloro-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(3-chloro-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CCOc(cc(C(c1c(N2)n(-c3cc(Cl)c(C)cc3)nc1C)SCC2=O)cc1)c1O

InChI

InChI=1S/C22H22ClN3O3S/c1-4-29-18-9-14(6-8-17(18)27)21-20-13(3)25-26(22(20)24-19(28)11-30-21)15-7-5-12(2)16(23)10-15/h5-10,21,27H,4,11H2,1-3H3,(H,24,28)/t21-/m1/s1

InChI Key

RLRLZFRUHIWHQP-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14824999

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.95

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.603

Distribution Coefficient, logD

4.601

Water Solubility, LogSw

-4.63

Polar Surface Area

63.181

Acid Dissociation Constant (pKa)

9.75

Base Dissociation Constant (pKb)

-2.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

D361-1772 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D361-1772 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D361-1772?
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What is the minimum amount of D361-1772 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D361-1772
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D361-1772
  • 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 D361-1772 available by request