V026-4659 Screening compound: 4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

V026-4659 Screening compound: 4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
V026-4659 Screening compound: 4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V026-4659
4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-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

V026-4659

Molecular Formula

C35H38N4O4S (C35 H38 N4 O4 S)

Compound Name

4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

4-(34-dimethoxyphenyl)-1-(3-methylphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CC(CC1)CCN1C(CN(c1c(C(c(cc2)cc(OC)c2OC)SC2)c(-c3ccccc3)nn1-c1cc(C)ccc1)C2=O)=O

InChI

InChI=1S/C35H38N4O4S/c1-23-15-17-37(18-16-23)30(40)21-38-31(41)22-44-34(26-13-14-28(42-3)29(20-26)43-4)32-33(25-10-6-5-7-11-25)36-39(35(32)38)27-12-8-9-24(2)19-27/h5-14,19-20,23,34H,15-18,21-22H2,1-4H3/t34-/m1/s1

InChI Key

NSMHTAPSYCBRTH-UUWRZZSWSA-N

MDL Number (MFCD)

MFCD19789700

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

610.78

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.976

Distribution Coefficient, logD

5.976

Water Solubility, LogSw

-5.53

Polar Surface Area

61.678

Acid Dissociation Constant (pKa)

19.37

Base Dissociation Constant (pKb)

5.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.30

V026-4659 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 V026-4659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V026-4659?
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What is the minimum amount of V026-4659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V026-4659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V026-4659
  • 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 V026-4659 available by request