D044-0096 Screening compound: 3-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-1-cyclohexylurea

D044-0096 Screening compound: 3-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-1-cyclohexylurea
D044-0096 Screening compound: 3-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-1-cyclohexylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound D044-0096
3-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-1-cyclohexylurea

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

D044-0096

Molecular Formula

C22H32N6O2 (C22 H32 N6 O2)

Compound Name

3-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-1-cyclohexylurea

IUPAC name

3-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-13-benzodiazol-5-yl}-1-cyclohexylurea

SMILES

CC(N1CCN(Cc2nc(cc(cc3)NC(NC4CCCCC4)=O)c3n2C)CC1)=O

InChI

InChI=1S/C22H32N6O2/c1-16(29)28-12-10-27(11-13-28)15-21-25-19-14-18(8-9-20(19)26(21)2)24-22(30)23-17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H2,23,24,30)

InChI Key

KWWNVGYTQBPKDM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06092783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.197

Distribution Coefficient, logD

2.146

Water Solubility, LogSw

-2.87

Polar Surface Area

66.503

Acid Dissociation Constant (pKa)

14.04

Base Dissociation Constant (pKb)

6.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

59.10

D044-0096 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with D044-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D044-0096?
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What is the minimum amount of D044-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D044-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D044-0096
  • 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 D044-0096 available by request