4391-1975 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid

4391-1975 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid
4391-1975 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4391-1975
2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid

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

4391-1975

Molecular Formula

C22H21N3O8S (C22 H21 N3 O8 S)

Compound Name

2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid

IUPAC name

2-[(2Z)-3-(2H-13-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]-4-(methylsulfanyl)butanoic acid

SMILES

CSCCC(C(O)=O)NC(/C(/NC(c1cc([N+]([O-])=O)ccc1)=O)=C/c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C22H21N3O8S/c1-34-8-7-16(22(28)29)23-21(27)17(9-13-5-6-18-19(10-13)33-12-32-18)24-20(26)14-3-2-4-15(11-14)25(30)31/h2-6,9-11,16H,7-8,12H2,1H3,(H,23,27)(H,24,26)(H,28,29)/t16-/m0/s1

InChI Key

DLIQXUZVQZDIAU-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03447468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.49

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.857

Distribution Coefficient, logD

-1.510

Water Solubility, LogSw

-2.60

Polar Surface Area

125.383

Acid Dissociation Constant (pKa)

4.03

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

4391-1975 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with 4391-1975 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4391-1975?
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What is the minimum amount of 4391-1975 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4391-1975
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4391-1975
  • 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 4391-1975 available by request