V020-3122 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)acetamide

V020-3122 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)acetamide
V020-3122 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V020-3122
2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)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

V020-3122

Molecular Formula

C30H36N4O4S (C30 H36 N4 O4 S)

Compound Name

2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(butan-2-yl)acetamide

IUPAC name

2-[4-(2H-13-benzodioxol-5-yl)-3-tert-butyl-1-(2-methylphenyl)-7-oxo-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-(butan-2-yl)acetamide

SMILES

CCC(C)NC(CN(c1c(C(c(cc2)cc3c2OCO3)SC2)c(C(C)(C)C)nn1-c1c(C)cccc1)C2=O)=O

InChI

InChI=1S/C30H36N4O4S/c1-7-19(3)31-24(35)15-33-25(36)16-39-27(20-12-13-22-23(14-20)38-17-37-22)26-28(30(4,5)6)32-34(29(26)33)21-11-9-8-10-18(21)2/h8-14,19,27H,7,15-17H2,1-6H3,(H,31,35)

InChI Key

XSNNUTNCKRYCNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19795173

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.71

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.949

Distribution Coefficient, logD

5.949

Water Solubility, LogSw

-5.48

Polar Surface Area

71.295

Acid Dissociation Constant (pKa)

15.88

Base Dissociation Constant (pKb)

1.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.30

V020-3122 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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 V020-3122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V020-3122?
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What is the minimum amount of V020-3122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V020-3122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V020-3122
  • 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 V020-3122 available by request