8017-7005 Screening compound: 3-(1,3-benzodioxol-5-yl)-5-[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-1,2,4-oxadiazole

8017-7005 Screening compound: 3-(1,3-benzodioxol-5-yl)-5-[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-1,2,4-oxadiazole
8017-7005 Screening compound: 3-(1,3-benzodioxol-5-yl)-5-[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-7005
3-(1,3-benzodioxol-5-yl)-5-[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-1,2,4-oxadiazole

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

8017-7005

Molecular Formula

C19H12ClN3O4 (C19 H12 ClN3 O4)

Compound Name

3-(1,3-benzodioxol-5-yl)-5-[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-1,2,4-oxadiazole

IUPAC name

3-(2H-13-benzodioxol-5-yl)-5-[3-(2-chlorophenyl)-5-methyl-12-oxazol-4-yl]-124-oxadiazole

SMILES

Cc(onc1-c(cccc2)c2Cl)c1-c1nc(-c(cc2)cc3c2OCO3)no1

InChI

InChI=1S/C19H12ClN3O4/c1-10-16(17(22-26-10)12-4-2-3-5-13(12)20)19-21-18(23-27-19)11-6-7-14-15(8-11)25-9-24-14/h2-8H,9H2,1H3

InChI Key

KGIZSRAQRJPZGD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06617530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.77

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.743

Distribution Coefficient, logD

4.743

Water Solubility, LogSw

-5.04

Polar Surface Area

70.720

Acid Dissociation Constant (pKa)

27.59

Base Dissociation Constant (pKb)

-4.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.53

8017-7005 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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:
  • Immune system
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 8017-7005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-7005?
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What is the minimum amount of 8017-7005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-7005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-7005
  • 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 8017-7005 available by request