V031-0122 Screening compound: N-(4-{[1-(4-fluorophenyl)-4-[(4-methoxyphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-4-nitrobenzamide

V031-0122 Screening compound: N-(4-{[1-(4-fluorophenyl)-4-[(4-methoxyphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-4-nitrobenzamide
V031-0122 Screening compound: N-(4-{[1-(4-fluorophenyl)-4-[(4-methoxyphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0122
N-(4-{[1-(4-fluorophenyl)-4-[(4-methoxyphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-4-nitrobenzamide

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

V031-0122

Molecular Formula

C30H21FN4O6S (C30 H21 FN4 O6 S)

Compound Name

N-(4-{[1-(4-fluorophenyl)-4-[(4-methoxyphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-4-nitrobenzamide

IUPAC name

N-(4-{[1-(4-fluorophenyl)-4-[(4-methoxyphenyl)amino]-25-dioxo-25-dihydro-1H-pyrrol-3-yl]sulfanyl}phenyl)-4-nitrobenzamide

SMILES

COc(cc1)ccc1NC(C(N(C1=O)c(cc2)ccc2F)=O)=C1Sc(cc1)ccc1NC(c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C30H21FN4O6S/c1-41-24-14-6-20(7-15-24)32-26-27(30(38)34(29(26)37)22-12-4-19(31)5-13-22)42-25-16-8-21(9-17-25)33-28(36)18-2-10-23(11-3-18)35(39)40/h2-17,32H,1H3,(H,33,36)

InChI Key

LNVAVZPNFHCYTP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD20496218

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

584.58

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.185

Distribution Coefficient, logD

5.185

Water Solubility, LogSw

-5.04

Polar Surface Area

102.008

Acid Dissociation Constant (pKa)

10.67

Base Dissociation Constant (pKb)

1.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.30

V031-0122 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 V031-0122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0122?
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What is the minimum amount of V031-0122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0122
  • 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 V031-0122 available by request