C612-0794 Screening compound: 7-[(4-chlorophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

C612-0794 Screening compound: 7-[(4-chlorophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
C612-0794 Screening compound: 7-[(4-chlorophenyl)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 C612-0794
7-[(4-chlorophenyl)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

C612-0794

Molecular Formula

C18H14ClN3OS (C18 H14 ClN3 OS)

Compound Name

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

IUPAC name

7-[(4-chlorophenyl)amino]-6-[(thiophen-2-yl)methyl]-5H6H7H-pyrrolo[34-b]pyridin-5-one

SMILES

O=C(c1cccnc11)N(Cc2cccs2)C1Nc(cc1)ccc1Cl

InChI

InChI=1S/C18H14ClN3OS/c19-12-5-7-13(8-6-12)21-17-16-15(4-1-9-20-16)18(23)22(17)11-14-3-2-10-24-14/h1-10,17,21H,11H2/t17-/m0/s1

InChI Key

QQIACMOUNKLFJC-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14775769

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.85

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

4.188

Distribution Coefficient, logD

4.188

Water Solubility, LogSw

-4.71

Polar Surface Area

35.929

Acid Dissociation Constant (pKa)

16.24

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.10

C612-0794 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Antiparasite Library (23996 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C612-0794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C612-0794?
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What is the minimum amount of C612-0794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C612-0794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C612-0794
  • 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 C612-0794 available by request