V031-0129 Screening compound: N-[3-({4-[(4-methylphenyl)amino]-1-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

V031-0129 Screening compound: N-[3-({4-[(4-methylphenyl)amino]-1-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
V031-0129 Screening compound: N-[3-({4-[(4-methylphenyl)amino]-1-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0129
N-[3-({4-[(4-methylphenyl)amino]-1-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

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

V031-0129

Molecular Formula

C29H27N3O5S (C29 H27 N3 O5 S)

Compound Name

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

IUPAC name

N-[3-({4-[(4-methylphenyl)amino]-1-(2-methylpropyl)-25-dioxo-25-dihydro-1H-pyrrol-3-yl}sulfanyl)phenyl]-2H-13-benzodioxole-5-carboxamide

SMILES

CC(C)CN(C(C(Nc1ccc(C)cc1)=C1Sc2cc(NC(c(cc3)cc4c3OCO4)=O)ccc2)=O)C1=O

InChI

InChI=1S/C29H27N3O5S/c1-17(2)15-32-28(34)25(30-20-10-7-18(3)8-11-20)26(29(32)35)38-22-6-4-5-21(14-22)31-27(33)19-9-12-23-24(13-19)37-16-36-23/h4-14,17,30H,15-16H2,1-3H3,(H,31,33)

InChI Key

AJPITGMMEIPYAS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD20496244

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

529.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.592

Distribution Coefficient, logD

5.591

Water Solubility, LogSw

-5.37

Polar Surface Area

79.081

Acid Dissociation Constant (pKa)

9.94

Base Dissociation Constant (pKb)

3.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

V031-0129 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with V031-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0129?
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What is the minimum amount of V031-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0129
  • 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 V031-0129 available by request