V021-1258 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide

V021-1258 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
V021-1258 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V021-1258
2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]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

V021-1258

Molecular Formula

C29H36ClN5O3S (C29 H36 ClN5 O3 S)

Compound Name

2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide

IUPAC name

2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide

SMILES

CC(C)(C)c(c(C(c(cccc1)c1OC)SC1)c2N(CC(NCCN(C)C)=O)C1=O)nn2-c(cccc1)c1Cl

InChI

InChI=1S/C29H36ClN5O3S/c1-29(2,3)27-25-26(19-11-7-10-14-22(19)38-6)39-18-24(37)34(17-23(36)31-15-16-33(4)5)28(25)35(32-27)21-13-9-8-12-20(21)30/h7-14,26H,15-18H2,1-6H3,(H,31,36)/t26-/m1/s1

InChI Key

WMARVGJFCPZDDJ-AREMUKBSSA-N

MDL Number (MFCD)

MFCD19799843

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

570.16

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.813

Distribution Coefficient, logD

3.479

Water Solubility, LogSw

-4.77

Polar Surface Area

66.076

Acid Dissociation Constant (pKa)

13.93

Base Dissociation Constant (pKb)

8.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.40

V021-1258 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with V021-1258 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V021-1258?
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What is the minimum amount of V021-1258 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V021-1258
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V021-1258
  • 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 V021-1258 available by request