D361-2552 Screening compound: 3-methyl-1-(2-methylphenyl)-4-[4-(prop-2-yn-1-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D361-2552 Screening compound: 3-methyl-1-(2-methylphenyl)-4-[4-(prop-2-yn-1-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D361-2552 Screening compound: 3-methyl-1-(2-methylphenyl)-4-[4-(prop-2-yn-1-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D361-2552
3-methyl-1-(2-methylphenyl)-4-[4-(prop-2-yn-1-yloxy)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

D361-2552

Molecular Formula

C23H21N3O2S (C23 H21 N3 O2 S)

Compound Name

3-methyl-1-(2-methylphenyl)-4-[4-(prop-2-yn-1-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

3-methyl-1-(2-methylphenyl)-4-[4-(prop-2-yn-1-yloxy)phenyl]-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

Cc(c(C(c(cc1)ccc1OCC#C)SC1)c2NC1=O)nn2-c1c(C)cccc1

InChI

InChI=1S/C23H21N3O2S/c1-4-13-28-18-11-9-17(10-12-18)22-21-16(3)25-26(19-8-6-5-7-15(19)2)23(21)24-20(27)14-29-22/h1,5-12,22H,13-14H2,2-3H3,(H,24,27)/t22-/m1/s1

InChI Key

KVNZQHCBWXTXIY-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14825044

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.210

Distribution Coefficient, logD

4.210

Water Solubility, LogSw

-4.21

Polar Surface Area

46.539

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

-3.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.70

D361-2552 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D361-2552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D361-2552?
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What is the minimum amount of D361-2552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D361-2552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D361-2552
  • 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 D361-2552 available by request