V029-5613 Screening compound: N-(4-{[1-(2,4-dimethoxyphenyl)-4-[(4-methylphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-3,4,5-trimethoxybenzamide

V029-5613 Screening compound: N-(4-{[1-(2,4-dimethoxyphenyl)-4-[(4-methylphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-3,4,5-trimethoxybenzamide
V029-5613 Screening compound: N-(4-{[1-(2,4-dimethoxyphenyl)-4-[(4-methylphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-3,4,5-trimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-5613
N-(4-{[1-(2,4-dimethoxyphenyl)-4-[(4-methylphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-3,4,5-trimethoxybenzamide

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

V029-5613

Molecular Formula

C35H33N3O8S (C35 H33 N3 O8 S)

Compound Name

N-(4-{[1-(2,4-dimethoxyphenyl)-4-[(4-methylphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-3,4,5-trimethoxybenzamide

IUPAC name

N-(4-{[1-(24-dimethoxyphenyl)-4-[(4-methylphenyl)amino]-25-dioxo-25-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-345-trimethoxybenzamide

SMILES

Cc(cc1)ccc1NC(C(N(C1=O)c(ccc(OC)c2)c2OC)=O)=C1Sc(cc1)ccc1NC(c(cc1OC)cc(OC)c1OC)=O

InChI

InChI=1S/C35H33N3O8S/c1-20-7-9-22(10-8-20)36-30-32(35(41)38(34(30)40)26-16-13-24(42-2)19-27(26)43-3)47-25-14-11-23(12-15-25)37-33(39)21-17-28(44-4)31(46-6)29(18-21)45-5/h7-19,36H,1-6H3,(H,37,39)

InChI Key

NYSXEVXPPDZWAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD20497824

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

655.73

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.589

Distribution Coefficient, logD

5.589

Water Solubility, LogSw

-5.49

Polar Surface Area

98.934

Acid Dissociation Constant (pKa)

12.36

Base Dissociation Constant (pKb)

-7.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.10

V029-5613 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 V029-5613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-5613?
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What is the minimum amount of V029-5613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-5613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-5613
  • 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 V029-5613 available by request