C081-1048 Screening compound: N-(4-bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}butanamide

C081-1048 Screening compound: N-(4-bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}butanamide
C081-1048 Screening compound: N-(4-bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C081-1048
N-(4-bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}butanamide

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

C081-1048

Molecular Formula

C18H16BrN3O3 (C18 H16 BrN3 O3)

Compound Name

N-(4-bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}butanamide

IUPAC name

N-(4-bromo-3-methylphenyl)-4-{57-dioxo-5H6H7H-pyrrolo[34-b]pyridin-6-yl}butanamide

SMILES

Cc(cc(cc1)NC(CCCN(C(c2c3nccc2)=O)C3=O)=O)c1Br

InChI

InChI=1S/C18H16BrN3O3/c1-11-10-12(6-7-14(11)19)21-15(23)5-3-9-22-17(24)13-4-2-8-20-16(13)18(22)25/h2,4,6-8,10H,3,5,9H2,1H3,(H,21,23)

InChI Key

DMXFDTGMHCMCRO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717859

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.25

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.548

Distribution Coefficient, logD

1.548

Water Solubility, LogSw

-2.23

Polar Surface Area

62.528

Acid Dissociation Constant (pKa)

10.91

Base Dissociation Constant (pKb)

0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C081-1048 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Nervous system
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with C081-1048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C081-1048?
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What is the minimum amount of C081-1048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C081-1048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C081-1048
  • 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 C081-1048 available by request