8016-5976 Screening compound: N~1~,N~3~-bis(3-bromo-4-methylphenyl)-2-phenylmalonamide

8016-5976 Screening compound: N~1~,N~3~-bis(3-bromo-4-methylphenyl)-2-phenylmalonamide
8016-5976 Screening compound: N~1~,N~3~-bis(3-bromo-4-methylphenyl)-2-phenylmalonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5976
N~1~,N~3~-bis(3-bromo-4-methylphenyl)-2-phenylmalonamide

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

8016-5976

Molecular Formula

C23H20Br2N2O2 (C23 H20 Br2 N2 O2)

Compound Name

N~1~,N~3~-bis(3-bromo-4-methylphenyl)-2-phenylmalonamide

IUPAC name

NN'-bis(3-bromo-4-methylphenyl)-2-phenylpropanediamide

SMILES

Cc(ccc(NC(C(C(Nc1cc(Br)c(C)cc1)=O)c1ccccc1)=O)c1)c1Br

InChI

InChI=1S/C23H20Br2N2O2/c1-14-8-10-17(12-19(14)24)26-22(28)21(16-6-4-3-5-7-16)23(29)27-18-11-9-15(2)20(25)13-18/h3-13,21H,1-2H3,(H,26,28)(H,27,29)

InChI Key

AZUQCRIIGCHUII-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05857660

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.23

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.040

Distribution Coefficient, logD

5.980

Water Solubility, LogSw

-5.55

Polar Surface Area

46.421

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

-1.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.04

8016-5976 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-5976 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5976?
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What is the minimum amount of 8016-5976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5976
  • 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 8016-5976 available by request