V008-3995 Screening compound: 2-{[4-(2,5-dibromo-3,6-difluorobenzenesulfonyl)-1,4-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one

V008-3995 Screening compound: 2-{[4-(2,5-dibromo-3,6-difluorobenzenesulfonyl)-1,4-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one
V008-3995 Screening compound: 2-{[4-(2,5-dibromo-3,6-difluorobenzenesulfonyl)-1,4-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V008-3995
2-{[4-(2,5-dibromo-3,6-difluorobenzenesulfonyl)-1,4-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-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

V008-3995

Molecular Formula

C25H24Br2F2N2O5S2 (C25 H24 Br2 F2 N2 O5 S2)

Compound Name

2-{[4-(2,5-dibromo-3,6-difluorobenzenesulfonyl)-1,4-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one

IUPAC name

2-{[4-(25-dibromo-36-difluorobenzenesulfonyl)-14-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one

SMILES

CSc1ccc(COC2=COC(CN(CCC3)CCN3S(c(c(F)c(cc3F)Br)c3Br)(=O)=O)=CC2=O)cc1

InChI

InChI=1S/C25H24Br2F2N2O5S2/c1-37-18-5-3-16(4-6-18)14-36-22-15-35-17(11-21(22)32)13-30-7-2-8-31(10-9-30)38(33,34)25-23(27)20(28)12-19(26)24(25)29/h3-6,11-12,15H,2,7-10,13-14H2,1H3

InChI Key

DJAMOLUZLYLTNH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19966185

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

694.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.100

Distribution Coefficient, logD

5.099

Water Solubility, LogSw

-5.01

Polar Surface Area

65.733

Acid Dissociation Constant (pKa)

27.10

Base Dissociation Constant (pKb)

4.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

V008-3995 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 V008-3995 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V008-3995?
Check Price and Availability of V008-3995, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V008-3995 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V008-3995
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V008-3995
  • 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 V008-3995 available by request