C561-2091 Screening compound: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide

C561-2091 Screening compound: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide
C561-2091 Screening compound: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-2091
N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide

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

C561-2091

Molecular Formula

C33H32N6O (C33 H32 N6 O)

Compound Name

N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide

IUPAC name

N-[4-(1H-13-benzodiazol-2-yl)phenyl]-3-[1-(34-dimethylphenyl)-346-trimethyl-1H-pyrazolo[34-b]pyridin-5-yl]propanamide

SMILES

Cc(c1c(C)c(CCC(Nc(cc2)ccc2-c2nc(cccc3)c3[nH]2)=O)c(C)nc11)nn1-c1cc(C)c(C)cc1

InChI

InChI=1S/C33H32N6O/c1-19-10-15-26(18-20(19)2)39-33-31(23(5)38-39)21(3)27(22(4)34-33)16-17-30(40)35-25-13-11-24(12-14-25)32-36-28-8-6-7-9-29(28)37-32/h6-15,18H,16-17H2,1-5H3,(H,35,40)(H,36,37)

InChI Key

JJYWGUBOWGOYAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14771346

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.66

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.992

Distribution Coefficient, logD

6.980

Water Solubility, LogSw

-5.97

Polar Surface Area

66.108

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

5.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

C561-2091 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C561-2091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-2091?
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What is the minimum amount of C561-2091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-2091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-2091
  • 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 C561-2091 available by request