C612-0797 Screening compound: methyl 4-({5-oxo-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-7-yl}amino)benzoate

C612-0797 Screening compound: methyl 4-({5-oxo-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-7-yl}amino)benzoate
C612-0797 Screening compound: methyl 4-({5-oxo-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-7-yl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C612-0797
methyl 4-({5-oxo-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-7-yl}amino)benzoate

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

C612-0797

Molecular Formula

C20H17N3O3S (C20 H17 N3 O3 S)

Compound Name

methyl 4-({5-oxo-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-7-yl}amino)benzoate

IUPAC name

methyl 4-({5-oxo-6-[(thiophen-2-yl)methyl]-5H6H7H-pyrrolo[34-b]pyridin-7-yl}amino)benzoate

SMILES

COC(c(cc1)ccc1NC(c1c2cccn1)N(Cc1cccs1)C2=O)=O

InChI

InChI=1S/C20H17N3O3S/c1-26-20(25)13-6-8-14(9-7-13)22-18-17-16(5-2-10-21-17)19(24)23(18)12-15-4-3-11-27-15/h2-11,18,22H,12H2,1H3/t18-/m0/s1

InChI Key

VGWPEGYTTRUCFX-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14775772

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.684

Distribution Coefficient, logD

3.684

Water Solubility, LogSw

-3.90

Polar Surface Area

57.103

Acid Dissociation Constant (pKa)

16.35

Base Dissociation Constant (pKb)

-3.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

C612-0797 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Dark Chemical Matter Library (18430 compounds)

Immunological Library (6760 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
  • Pool
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C612-0797 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C612-0797?
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What is the minimum amount of C612-0797 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C612-0797
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C612-0797
  • 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 C612-0797 available by request