C612-0964 Screening compound: ethyl 2-({5-oxo-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-7-yl}amino)benzoate

C612-0964 Screening compound: ethyl 2-({5-oxo-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-7-yl}amino)benzoate
C612-0964 Screening compound: ethyl 2-({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 C612-0964
ethyl 2-({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

C612-0964

Molecular Formula

C21H19N3O3S (C21 H19 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cccc1)c1NC(c1c2cccn1)N(Cc1cccs1)C2=O)=O

InChI

InChI=1S/C21H19N3O3S/c1-2-27-21(26)15-8-3-4-10-17(15)23-19-18-16(9-5-11-22-18)20(25)24(19)13-14-7-6-12-28-14/h3-12,19,23H,2,13H2,1H3/t19-/m0/s1

InChI Key

UZPVOSWGBDLFTJ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14775831

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.968

Distribution Coefficient, logD

3.968

Water Solubility, LogSw

-4.04

Polar Surface Area

55.985

Acid Dissociation Constant (pKa)

14.13

Base Dissociation Constant (pKb)

-4.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

C612-0964 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C612-0964 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C612-0964?
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What is the minimum amount of C612-0964 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C612-0964
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C612-0964
  • 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 C612-0964 available by request