V006-9919 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(furan-2-yl)methyl]acetamide

V006-9919 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(furan-2-yl)methyl]acetamide
V006-9919 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(furan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V006-9919
2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(furan-2-yl)methyl]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

V006-9919

Molecular Formula

C30H29ClN4O5S (C30 H29 ClN4 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)c(c(C(c(cc1)cc2c1OCO2)SC1)c2N(CC(NCc3ccco3)=O)C1=O)nn2-c(cccc1)c1Cl

InChI

InChI=1S/C30H29ClN4O5S/c1-30(2,3)28-26-27(18-10-11-22-23(13-18)40-17-39-22)41-16-25(37)34(15-24(36)32-14-19-7-6-12-38-19)29(26)35(33-28)21-9-5-4-8-20(21)31/h4-13,27H,14-17H2,1-3H3,(H,32,36)/t27-/m1/s1

InChI Key

IRRAUAAYTKXVKS-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD19795069

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

593.1

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.259

Distribution Coefficient, logD

6.259

Water Solubility, LogSw

-6.09

Polar Surface Area

79.331

Acid Dissociation Constant (pKa)

12.96

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

V006-9919 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V006-9919 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V006-9919?
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What is the minimum amount of V006-9919 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V006-9919
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V006-9919
  • 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 V006-9919 available by request