D090-0047 Screening compound: 15-bromo-5,18-dioxa-1-azapentacyclo[8.6.1.1~3,6~.0~6,17~.0~11,16~]octadeca-10(17),11,13,15-tetraene

D090-0047 Screening compound: 15-bromo-5,18-dioxa-1-azapentacyclo[8.6.1.1~3,6~.0~6,17~.0~11,16~]octadeca-10(17),11,13,15-tetraene
D090-0047 Screening compound: 15-bromo-5,18-dioxa-1-azapentacyclo[8.6.1.1~3,6~.0~6,17~.0~11,16~]octadeca-10(17),11,13,15-tetraene alternative view

Chemical Structure Depiction of ChemDiv screening compound D090-0047
15-bromo-5,18-dioxa-1-azapentacyclo[8.6.1.1~3,6~.0~6,17~.0~11,16~]octadeca-10(17),11,13,15-tetraene

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

D090-0047

Molecular Formula

C15H14BrNO2 (C15 H14 BrNO2)

Compound Name

15-bromo-5,18-dioxa-1-azapentacyclo[8.6.1.1~3,6~.0~6,17~.0~11,16~]octadeca-10(17),11,13,15-tetraene

IUPAC name

15-bromo-518-dioxa-1-azapentacyclo[8.6.1.1^{36}.0^{617}.0^{1116}]octadeca-10(17)111315-tetraene

SMILES

Brc1c2n(CC3OC4(CCC5)OC3)c4c5c2ccc1

InChI

InChI=1S/C15H14BrNO2/c16-12-5-1-3-10-11-4-2-6-15-14(11)17(13(10)12)7-9(19-15)8-18-15/h1,3,5,9H,2,4,6-8H2

InChI Key

ZOWFPMLIIOJIMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02228965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.19

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.671

Distribution Coefficient, logD

3.671

Water Solubility, LogSw

-4.23

Polar Surface Area

15.368

Acid Dissociation Constant (pKa)

23.99

Base Dissociation Constant (pKb)

-3.12

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.70

D090-0047 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with D090-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D090-0047?
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What is the minimum amount of D090-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D090-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D090-0047
  • 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 D090-0047 available by request