V010-3844 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

V010-3844 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
V010-3844 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V010-3844
2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

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

V010-3844

Molecular Formula

C25H29ClN4O2S2 (C25 H29 ClN4 O2 S2)

Compound Name

2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

IUPAC name

2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-2-yl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-propylacetamide

SMILES

CCCNC(CN(c1c(C(c2cccs2)SC2)c(C(C)(C)C)nn1-c(cccc1)c1Cl)C2=O)=O

InChI

InChI=1S/C25H29ClN4O2S2/c1-5-12-27-19(31)14-29-20(32)15-34-22(18-11-8-13-33-18)21-23(25(2,3)4)28-30(24(21)29)17-10-7-6-9-16(17)26/h6-11,13,22H,5,12,14-15H2,1-4H3,(H,27,31)/t22-/m0/s1

InChI Key

LXVASWXJUUNMML-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD19789435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.12

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.196

Distribution Coefficient, logD

5.196

Water Solubility, LogSw

-5.54

Polar Surface Area

55.598

Acid Dissociation Constant (pKa)

15.65

Base Dissociation Constant (pKb)

4.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

V010-3844 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 V010-3844 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V010-3844?
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What is the minimum amount of V010-3844 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V010-3844
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V010-3844
  • 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 V010-3844 available by request