D044-0052 Screening compound: N~1~-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl)-2-[4-methyl-1-oxo-2(1H)-phthalazinyl]acetamide

D044-0052 Screening compound: N~1~-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl)-2-[4-methyl-1-oxo-2(1H)-phthalazinyl]acetamide
D044-0052 Screening compound: N~1~-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl)-2-[4-methyl-1-oxo-2(1H)-phthalazinyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D044-0052
N~1~-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl)-2-[4-methyl-1-oxo-2(1H)-phthalazinyl]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

D044-0052

Molecular Formula

C27H30N6O2 (C27 H30 N6 O2)

Compound Name

N~1~-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazol-8-yl)-2-[4-methyl-1-oxo-2(1H)-phthalazinyl]acetamide

IUPAC name

N-{11-cyclohexyl-1811-triazatricyclo[7.4.0.0^{27}]trideca-2(7)358-tetraen-5-yl}-2-(4-methyl-1-oxo-12-dihydrophthalazin-2-yl)acetamide

SMILES

CC(c1c2cccc1)=NN(CC(Nc(cc1)cc3c1n(CCN(C1)C4CCCCC4)c1n3)=O)C2=O

InChI

InChI=1S/C27H30N6O2/c1-18-21-9-5-6-10-22(21)27(35)33(30-18)17-26(34)28-19-11-12-24-23(15-19)29-25-16-31(13-14-32(24)25)20-7-3-2-4-8-20/h5-6,9-12,15,20H,2-4,7-8,13-14,16-17H2,1H3,(H,28,34)

InChI Key

WZXNTMHMKMOGNZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06002622

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.677

Distribution Coefficient, logD

3.252

Water Solubility, LogSw

-3.78

Polar Surface Area

64.018

Acid Dissociation Constant (pKa)

12.91

Base Dissociation Constant (pKb)

7.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

D044-0052 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

DGK Inhibitors Library (10558 compounds)

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Cardiovascular
  • Metabolic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D044-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D044-0052?
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What is the minimum amount of D044-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D044-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D044-0052
  • 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 D044-0052 available by request