C612-0864 Screening compound: 7-[(2,4-dibromophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

C612-0864 Screening compound: 7-[(2,4-dibromophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
C612-0864 Screening compound: 7-[(2,4-dibromophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C612-0864
7-[(2,4-dibromophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

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

C612-0864

Molecular Formula

C18H13Br2N3OS (C18 H13 Br2 N3 OS)

Compound Name

7-[(2,4-dibromophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

IUPAC name

7-[(24-dibromophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H6H7H-pyrrolo[34-b]pyridin-5-one

SMILES

O=C(c1cccnc11)N(Cc2cccs2)C1Nc(ccc(Br)c1)c1Br

InChI

InChI=1S/C18H13Br2N3OS/c19-11-5-6-15(14(20)9-11)22-17-16-13(4-1-7-21-16)18(24)23(17)10-12-3-2-8-25-12/h1-9,17,22H,10H2/t17-/m0/s1

InChI Key

JBAKUXPRYVADPL-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14775791

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.19

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.895

Distribution Coefficient, logD

4.895

Water Solubility, LogSw

-4.83

Polar Surface Area

35.231

Acid Dissociation Constant (pKa)

15.27

Base Dissociation Constant (pKb)

-4.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.10

C612-0864 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C612-0864 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C612-0864?
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What is the minimum amount of C612-0864 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C612-0864
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C612-0864
  • 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 C612-0864 available by request