4917-0245 Screening compound: 4-{[(E)-1-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione

4917-0245 Screening compound: 4-{[(E)-1-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
4917-0245 Screening compound: 4-{[(E)-1-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4917-0245
4-{[(E)-1-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione

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

4917-0245

Molecular Formula

C19H19BrN2O4 (C19 H19 BrN2 O4)

Compound Name

4-{[(E)-1-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione

IUPAC name

4-[(E)-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]amino]-4-azatricyclo[5.2.2.0^{26}]undec-8-ene-35-dione

SMILES

CCOc1cc(/C=N/N(C(C2C(CC3)C=CC3C22)=O)C2=O)cc(Br)c1O

InChI

InChI=1S/C19H19BrN2O4/c1-2-26-14-8-10(7-13(20)17(14)23)9-21-22-18(24)15-11-3-4-12(6-5-11)16(15)19(22)25/h3-4,7-9,11-12,15-16,23H,2,5-6H2,1H3

InChI Key

UXMGCSHRUMMJGB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01053476

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.27

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.538

Distribution Coefficient, logD

2.511

Water Solubility, LogSw

-2.32

Polar Surface Area

62.709

Acid Dissociation Constant (pKa)

8.61

Base Dissociation Constant (pKb)

-5.85

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

42.10

4917-0245 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 4917-0245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4917-0245?
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What is the minimum amount of 4917-0245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4917-0245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4917-0245
  • 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 4917-0245 available by request