V008-3988 Screening compound: 2-{[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one

V008-3988 Screening compound: 2-{[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one
V008-3988 Screening compound: 2-{[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V008-3988
2-{[4-(3,4-dimethoxybenzoyl)-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

V008-3988

Molecular Formula

C28H32N2O6S (C28 H32 N2 O6 S)

Compound Name

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

IUPAC name

2-{[4-(34-dimethoxybenzoyl)-14-diazepan-1-yl]methyl}-5-{[4-(methylsulfanyl)phenyl]methoxy}-4H-pyran-4-one

SMILES

COc(ccc(C(N1CCN(CC(OC=C2OCc(cc3)ccc3SC)=CC2=O)CCC1)=O)c1)c1OC

InChI

InChI=1S/C28H32N2O6S/c1-33-25-10-7-21(15-26(25)34-2)28(32)30-12-4-11-29(13-14-30)17-22-16-24(31)27(19-35-22)36-18-20-5-8-23(37-3)9-6-20/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3

InChI Key

CSDUONMVBASOAZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19980365

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

524.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.920

Distribution Coefficient, logD

2.917

Water Solubility, LogSw

-3.31

Polar Surface Area

65.931

Acid Dissociation Constant (pKa)

27.23

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

V008-3988 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 V008-3988 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V008-3988?
Check Price and Availability of V008-3988, 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 V008-3988 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V008-3988
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V008-3988
  • 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 V008-3988 available by request