V005-9317 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

V005-9317 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
V005-9317 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V005-9317
2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)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

V005-9317

Molecular Formula

C32H30ClFN4O4S (C32 H30 ClFN4 O4 S)

Compound Name

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

IUPAC name

2-[4-(2H-13-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

SMILES

CC(C)(C)c(c(C(c(cc1)cc2c1OCO2)SC1)c2N(CC(NCc(cc3)ccc3F)=O)C1=O)nn2-c(cccc1)c1Cl

InChI

InChI=1S/C32H30ClFN4O4S/c1-32(2,3)30-28-29(20-10-13-24-25(14-20)42-18-41-24)43-17-27(40)37(16-26(39)35-15-19-8-11-21(34)12-9-19)31(28)38(36-30)23-7-5-4-6-22(23)33/h4-14,29H,15-18H2,1-3H3,(H,35,39)/t29-/m1/s1

InChI Key

VVPIUYKTTKMIKG-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD19795255

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

621.13

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.538

Distribution Coefficient, logD

6.538

Water Solubility, LogSw

-6.16

Polar Surface Area

71.582

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

-2.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.10

V005-9317 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with V005-9317 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V005-9317?
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What is the minimum amount of V005-9317 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V005-9317
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V005-9317
  • 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 V005-9317 available by request