C082-0519 Screening compound: N~1~-(4-bromo-3-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)propanamide

C082-0519 Screening compound: N~1~-(4-bromo-3-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)propanamide
C082-0519 Screening compound: N~1~-(4-bromo-3-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C082-0519
N~1~-(4-bromo-3-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)propanamide

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

C082-0519

Molecular Formula

C20H21BrN2O3 (C20 H21 BrN2 O3)

Compound Name

N~1~-(4-bromo-3-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)propanamide

IUPAC name

N-(4-bromo-3-methylphenyl)-3-{35-dioxo-4-azatricyclo[5.2.2.0^{26}]undec-8-en-4-yl}propanamide

SMILES

Cc(cc(cc1)NC(CCN(C(C2C(CC3)C=CC3C22)=O)C2=O)=O)c1Br

InChI

InChI=1S/C20H21BrN2O3/c1-11-10-14(6-7-15(11)21)22-16(24)8-9-23-19(25)17-12-2-3-13(5-4-12)18(17)20(23)26/h2-3,6-7,10,12-13,17-18H,4-5,8-9H2,1H3,(H,22,24)

InChI Key

ZXQHPTRLAUAPEK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062614

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.025

Distribution Coefficient, logD

3.025

Water Solubility, LogSw

-3.22

Polar Surface Area

52.732

Acid Dissociation Constant (pKa)

10.57

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

45.00

C082-0519 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C082-0519 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C082-0519?
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What is the minimum amount of C082-0519 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C082-0519
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C082-0519
  • 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 C082-0519 available by request