4917-0243 Screening compound: 4-{[(E)-1-(5-bromo-2,4-dihydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione

4917-0243 Screening compound: 4-{[(E)-1-(5-bromo-2,4-dihydroxyphenyl)methylidene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
4917-0243 Screening compound: 4-{[(E)-1-(5-bromo-2,4-dihydroxyphenyl)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 4917-0243
4-{[(E)-1-(5-bromo-2,4-dihydroxyphenyl)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

4917-0243

Molecular Formula

C17H15BrN2O4 (C17 H15 BrN2 O4)

Compound Name

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

IUPAC name

4-[(E)-[(5-bromo-24-dihydroxyphenyl)methylidene]amino]-4-azatricyclo[5.2.2.0^{26}]undec-8-ene-35-dione

SMILES

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

InChI

InChI=1S/C17H15BrN2O4/c18-11-5-10(12(21)6-13(11)22)7-19-20-16(23)14-8-1-2-9(4-3-8)15(14)17(20)24/h1-2,5-9,14-15,21-22H,3-4H2

InChI Key

GYVXFQQQJCYEAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01053472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.22

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.846

Distribution Coefficient, logD

1.805

Water Solubility, LogSw

-1.90

Polar Surface Area

73.116

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

-4.86

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

35.30

4917-0243 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 4917-0243 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4917-0243 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4917-0243
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4917-0243
  • 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 4917-0243 available by request