C612-0876 Screening compound: 7-[(5-chloro-2,4-dimethoxyphenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

C612-0876 Screening compound: 7-[(5-chloro-2,4-dimethoxyphenyl)amino]-6-[(thiophen-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
C612-0876 Screening compound: 7-[(5-chloro-2,4-dimethoxyphenyl)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 C612-0876
7-[(5-chloro-2,4-dimethoxyphenyl)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

C612-0876

Molecular Formula

C20H18ClN3O3S (C20 H18 ClN3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc(c(NC(c1ncccc11)N(Cc2cccs2)C1=O)c1)cc(OC)c1Cl

InChI

InChI=1S/C20H18ClN3O3S/c1-26-16-10-17(27-2)15(9-14(16)21)23-19-18-13(6-3-7-22-18)20(25)24(19)11-12-5-4-8-28-12/h3-10,19,23H,11H2,1-2H3/t19-/m0/s1

InChI Key

XDUBBWSCBHOXIB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14775797

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.113

Distribution Coefficient, logD

4.113

Water Solubility, LogSw

-4.38

Polar Surface Area

50.492

Acid Dissociation Constant (pKa)

14.39

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

C612-0876 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C612-0876 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C612-0876?
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What is the minimum amount of C612-0876 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C612-0876
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C612-0876
  • 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 C612-0876 available by request