C890-0051 Screening compound: N-[(3-chlorophenyl)methyl]-2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamide

C890-0051 Screening compound: N-[(3-chlorophenyl)methyl]-2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamide
C890-0051 Screening compound: N-[(3-chlorophenyl)methyl]-2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C890-0051
N-[(3-chlorophenyl)methyl]-2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamide

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

C890-0051

Molecular Formula

C23H21ClN4O2 (C23 H21 ClN4 O2)

Compound Name

N-[(3-chlorophenyl)methyl]-2-{5,7-dimethyl-1-oxo-2-phenyl-1H,2H,6H-pyrrolo[3,4-d]pyridazin-6-yl}acetamide

IUPAC name

N-[(3-chlorophenyl)methyl]-2-{57-dimethyl-1-oxo-2-phenyl-1H2H6H-pyrrolo[34-d]pyridazin-6-yl}acetamide

SMILES

Cc1c(C=NN(c2ccccc2)C2=O)c2c(C)n1CC(NCc1cccc(Cl)c1)=O

InChI

InChI=1S/C23H21ClN4O2/c1-15-20-13-26-28(19-9-4-3-5-10-19)23(30)22(20)16(2)27(15)14-21(29)25-12-17-7-6-8-18(24)11-17/h3-11,13H,12,14H2,1-2H3,(H,25,29)

InChI Key

AIJDLOIBIZLUNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14806273

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.9

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

3.378

Distribution Coefficient, logD

3.378

Water Solubility, LogSw

-4.04

Polar Surface Area

52.980

Acid Dissociation Constant (pKa)

12.74

Base Dissociation Constant (pKb)

4.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

C890-0051 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C890-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C890-0051?
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What is the minimum amount of C890-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C890-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C890-0051
  • 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 C890-0051 available by request