V008-2604 Screening compound: 3-(4-chlorophenyl)-1-(4-methylphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(thiophen-3-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

V008-2604 Screening compound: 3-(4-chlorophenyl)-1-(4-methylphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(thiophen-3-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
V008-2604 Screening compound: 3-(4-chlorophenyl)-1-(4-methylphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(thiophen-3-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V008-2604
3-(4-chlorophenyl)-1-(4-methylphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(thiophen-3-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

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

V008-2604

Molecular Formula

C29H27ClN4O2S2 (C29 H27 ClN4 O2 S2)

Compound Name

3-(4-chlorophenyl)-1-(4-methylphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(thiophen-3-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

3-(4-chlorophenyl)-1-(4-methylphenyl)-8-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-(thiophen-3-yl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

Cc(cc1)ccc1-n(c(N1CC(N2CCCC2)=O)c2C(c3cscc3)SCC1=O)nc2-c(cc1)ccc1Cl

InChI

InChI=1S/C29H27ClN4O2S2/c1-19-4-10-23(11-5-19)34-29-26(27(31-34)20-6-8-22(30)9-7-20)28(21-12-15-37-17-21)38-18-25(36)33(29)16-24(35)32-13-2-3-14-32/h4-12,15,17,28H,2-3,13-14,16,18H2,1H3/t28-/m0/s1

InChI Key

QHMNYFHGIRRWBX-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD27500455

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

563.14

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.063

Distribution Coefficient, logD

6.063

Water Solubility, LogSw

-6.23

Polar Surface Area

47.802

Acid Dissociation Constant (pKa)

20.23

Base Dissociation Constant (pKb)

-1.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

V008-2604 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 V008-2604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V008-2604?
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What is the minimum amount of V008-2604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V008-2604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V008-2604
  • 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 V008-2604 available by request