V028-1082 Screening compound: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide

V028-1082 Screening compound: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide
V028-1082 Screening compound: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V028-1082
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-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

V028-1082

Molecular Formula

C33H37N5O5S (C33 H37 N5 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)c(c(C(c(cc1)cc(OC)c1OC)SC1)c2N(CC(NCc3cnccc3)=O)C1=O)nn2-c(cc1)ccc1OC

InChI

InChI=1S/C33H37N5O5S/c1-33(2,3)31-29-30(22-9-14-25(42-5)26(16-22)43-6)44-20-28(40)37(19-27(39)35-18-21-8-7-15-34-17-21)32(29)38(36-31)23-10-12-24(41-4)13-11-23/h7-17,30H,18-20H2,1-6H3,(H,35,39)/t30-/m1/s1

InChI Key

AZVQLNGMFZQDFA-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD19793412

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

615.75

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.549

Distribution Coefficient, logD

4.546

Water Solubility, LogSw

-4.20

Polar Surface Area

87.090

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

5.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

V028-1082 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with V028-1082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V028-1082?
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What is the minimum amount of V028-1082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V028-1082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V028-1082
  • 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 V028-1082 available by request