C599-0392 Screening compound: 2-chloro-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-nitro-N-(propan-2-yl)benzamide

C599-0392 Screening compound: 2-chloro-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-nitro-N-(propan-2-yl)benzamide
C599-0392 Screening compound: 2-chloro-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-nitro-N-(propan-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C599-0392
2-chloro-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-nitro-N-(propan-2-yl)benzamide

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

C599-0392

Molecular Formula

C20H19ClN4O4 (C20 H19 ClN4 O4)

Compound Name

2-chloro-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-nitro-N-(propan-2-yl)benzamide

IUPAC name

2-chloro-N-{[3-(3-methylphenyl)-124-oxadiazol-5-yl]methyl}-5-nitro-N-(propan-2-yl)benzamide

SMILES

CC(C)N(Cc1nc(-c2cc(C)ccc2)no1)C(c(cc(cc1)[N+]([O-])=O)c1Cl)=O

InChI

InChI=1S/C20H19ClN4O4/c1-12(2)24(20(26)16-10-15(25(27)28)7-8-17(16)21)11-18-22-19(23-29-18)14-6-4-5-13(3)9-14/h4-10,12H,11H2,1-3H3

InChI Key

GMHSRUGAOVXRDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05853325

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.85

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.157

Distribution Coefficient, logD

5.157

Water Solubility, LogSw

-5.47

Polar Surface Area

80.918

Acid Dissociation Constant (pKa)

26.30

Base Dissociation Constant (pKb)

-6.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C599-0392 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C599-0392 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C599-0392?
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What is the minimum amount of C599-0392 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C599-0392
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C599-0392
  • 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 C599-0392 available by request