4917-0217 Screening compound: 4-{[(E)-1-(3-bromo-4-hydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione

4917-0217 Screening compound: 4-{[(E)-1-(3-bromo-4-hydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
4917-0217 Screening compound: 4-{[(E)-1-(3-bromo-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 4917-0217
4-{[(E)-1-(3-bromo-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

4917-0217

Molecular Formula

C17H15BrN2O3 (C17 H15 BrN2 O3)

Compound Name

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

IUPAC name

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

SMILES

Oc(ccc(/C=N/N(C(C1C(CC2)C=CC2C11)=O)C1=O)c1)c1Br

InChI

InChI=1S/C17H15BrN2O3/c18-12-7-9(1-6-13(12)21)8-19-20-16(22)14-10-2-3-11(5-4-10)15(14)17(20)23/h1-3,6-8,10-11,14-15,21H,4-5H2

InChI Key

ZSHOUTZNZJEENY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02065030

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.22

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.988

Distribution Coefficient, logD

1.964

Water Solubility, LogSw

-2.39

Polar Surface Area

56.568

Acid Dissociation Constant (pKa)

8.64

Base Dissociation Constant (pKb)

-5.59

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

35.30

4917-0217 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4917-0217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4917-0217?
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What is the minimum amount of 4917-0217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4917-0217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4917-0217
  • 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 4917-0217 available by request