8003-8712 Screening compound: 4-[(E)-{[3-(benzylsulfanyl)-2-[(3,5-dinitrophenyl)formamido]propanamido]imino}methyl]phenyl acetate

8003-8712 Screening compound: 4-[(E)-{[3-(benzylsulfanyl)-2-[(3,5-dinitrophenyl)formamido]propanamido]imino}methyl]phenyl acetate
8003-8712 Screening compound: 4-[(E)-{[3-(benzylsulfanyl)-2-[(3,5-dinitrophenyl)formamido]propanamido]imino}methyl]phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-8712
4-[(E)-{[3-(benzylsulfanyl)-2-[(3,5-dinitrophenyl)formamido]propanamido]imino}methyl]phenyl acetate

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

8003-8712

Molecular Formula

C26H23N5O8S (C26 H23 N5 O8 S)

Compound Name

4-[(E)-{[3-(benzylsulfanyl)-2-[(3,5-dinitrophenyl)formamido]propanamido]imino}methyl]phenyl acetate

IUPAC name

4-[(E)-{[3-(benzylsulfanyl)-2-[(35-dinitrophenyl)formamido]propanamido]imino}methyl]phenyl acetate

SMILES

CC(Oc1ccc(/C=N/NC(C(CSCc2ccccc2)NC(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2)=O)=O)cc1)=O

InChI

InChI=1S/C26H23N5O8S/c1-17(32)39-23-9-7-18(8-10-23)14-27-29-26(34)24(16-40-15-19-5-3-2-4-6-19)28-25(33)20-11-21(30(35)36)13-22(12-20)31(37)38/h2-14,24H,15-16H2,1H3,(H,28,33)(H,29,34)/t24-/m0/s1

InChI Key

NFNHYAQBGLWRNR-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD00470654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.56

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

3.720

Distribution Coefficient, logD

3.719

Water Solubility, LogSw

-4.08

Polar Surface Area

147.112

Acid Dissociation Constant (pKa)

9.87

Base Dissociation Constant (pKb)

0.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.40

8003-8712 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8003-8712 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-8712?
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What is the minimum amount of 8003-8712 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-8712
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-8712
  • 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 8003-8712 available by request