D361-1854 Screening compound: 2-{4-[1-(3-chloro-4-methylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy}acetamide

D361-1854 Screening compound: 2-{4-[1-(3-chloro-4-methylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy}acetamide
D361-1854 Screening compound: 2-{4-[1-(3-chloro-4-methylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D361-1854
2-{4-[1-(3-chloro-4-methylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy}acetamide

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

D361-1854

Molecular Formula

C22H21ClN4O3S (C22 H21 ClN4 O3 S)

Compound Name

2-{4-[1-(3-chloro-4-methylphenyl)-3-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy}acetamide

IUPAC name

2-{4-[1-(3-chloro-4-methylphenyl)-3-methyl-7-oxo-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-4-yl]phenoxy}acetamide

SMILES

Cc(c(C(c(cc1)ccc1OCC(N)=O)SC1)c2NC1=O)nn2-c1cc(Cl)c(C)cc1

InChI

InChI=1S/C22H21ClN4O3S/c1-12-3-6-15(9-17(12)23)27-22-20(13(2)26-27)21(31-11-19(29)25-22)14-4-7-16(8-5-14)30-10-18(24)28/h3-9,21H,10-11H2,1-2H3,(H2,24,28)(H,25,29)/t21-/m1/s1

InChI Key

HGRSHCBJWAABCJ-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14825006

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.95

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.309

Distribution Coefficient, logD

3.309

Water Solubility, LogSw

-3.63

Polar Surface Area

80.309

Acid Dissociation Constant (pKa)

10.29

Base Dissociation Constant (pKb)

0.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

D361-1854 in Drug Discovery

Included in Screening Libraries

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
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D361-1854 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D361-1854?
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What is the minimum amount of D361-1854 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D361-1854
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D361-1854
  • 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 D361-1854 available by request