V010-8744 Screening compound: 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

V010-8744 Screening compound: 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
V010-8744 Screening compound: 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-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 V010-8744
2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-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

V010-8744

Molecular Formula

C32H26ClFN4O2S2 (C32 H26 ClFN4 O2 S2)

Compound Name

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

IUPAC name

2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

SMILES

Cc(cc1)ccc1-n(c(N1CC(NCc(cc2)ccc2F)=O)c2C(c3cccc(Cl)c3)SCC1=O)nc2-c1cccs1

InChI

InChI=1S/C32H26ClFN4O2S2/c1-20-7-13-25(14-8-20)38-32-29(30(36-38)26-6-3-15-41-26)31(22-4-2-5-23(33)16-22)42-19-28(40)37(32)18-27(39)35-17-21-9-11-24(34)12-10-21/h2-16,31H,17-19H2,1H3,(H,35,39)/t31-/m1/s1

InChI Key

PDBXVDGQEJTJNR-WJOKGBTCSA-N

MDL Number (MFCD)

MFCD27626286

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

617.17

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.249

Distribution Coefficient, logD

7.249

Water Solubility, LogSw

-6.34

Polar Surface Area

55.515

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

-2.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.60

V010-8744 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 V010-8744 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V010-8744?
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What is the minimum amount of V010-8744 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V010-8744
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V010-8744
  • 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 V010-8744 available by request