V003-8817 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2,5-dimethoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

V003-8817 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2,5-dimethoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
V003-8817 Screening compound: 2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2,5-dimethoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-8817
2-[3-tert-butyl-1-(2-chlorophenyl)-4-(2,5-dimethoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)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

V003-8817

Molecular Formula

C29H35ClN4O5S (C29 H35 ClN4 O5 S)

Compound Name

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

IUPAC name

2-[3-tert-butyl-1-(2-chlorophenyl)-4-(25-dimethoxyphenyl)-7-oxo-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

SMILES

CC(C)(C)c(c(C(c(cc(cc1)OC)c1OC)SC1)c2N(CC(NCCOC)=O)C1=O)nn2-c(cccc1)c1Cl

InChI

InChI=1S/C29H35ClN4O5S/c1-29(2,3)27-25-26(19-15-18(38-5)11-12-22(19)39-6)40-17-24(36)33(16-23(35)31-13-14-37-4)28(25)34(32-27)21-10-8-7-9-20(21)30/h7-12,15,26H,13-14,16-17H2,1-6H3,(H,31,35)/t26-/m1/s1

InChI Key

WFRCCCUKIPYSCV-AREMUKBSSA-N

MDL Number (MFCD)

MFCD19793207

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

587.14

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.020

Distribution Coefficient, logD

5.020

Water Solubility, LogSw

-5.14

Polar Surface Area

78.097

Acid Dissociation Constant (pKa)

14.59

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.40

References: we are preparing a list of scientific research reports with V003-8817 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-8817?
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What is the minimum amount of V003-8817 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-8817
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-8817
  • 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 V003-8817 available by request