V004-4920 Screening compound: 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

V004-4920 Screening compound: 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
V004-4920 Screening compound: 8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-4920
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-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

V004-4920

Molecular Formula

C32H37N5O5S (C32 H37 N5 O5 S)

Compound Name

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2H-13-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CC(C)(C)c(c(C(c(cc1)cc2c1OCO2)SC1)c2N(CC(N(CC3)CCN3C(C)=O)=O)C1=O)nn2-c1ccc(C)cc1

InChI

InChI=1S/C32H37N5O5S/c1-20-6-9-23(10-7-20)37-31-28(30(33-37)32(3,4)5)29(22-8-11-24-25(16-22)42-19-41-24)43-18-27(40)36(31)17-26(39)35-14-12-34(13-15-35)21(2)38/h6-11,16,29H,12-15,17-19H2,1-5H3/t29-/m1/s1

InChI Key

YNYGEOLBMFQCJR-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD19795013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

603.74

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.508

Distribution Coefficient, logD

4.508

Water Solubility, LogSw

-4.29

Polar Surface Area

81.000

Acid Dissociation Constant (pKa)

21.40

Base Dissociation Constant (pKb)

-1.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.80

V004-4920 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with V004-4920 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-4920?
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What is the minimum amount of V004-4920 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-4920
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-4920
  • 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 V004-4920 available by request