D469-0041 Screening compound: 3-(2-cyano-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-(2-methylphenyl)urea

D469-0041 Screening compound: 3-(2-cyano-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-(2-methylphenyl)urea
D469-0041 Screening compound: 3-(2-cyano-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-(2-methylphenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound D469-0041
3-(2-cyano-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-(2-methylphenyl)urea

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

D469-0041

Molecular Formula

C21H21N3O (C21 H21 N3 O)

Compound Name

3-(2-cyano-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-1-(2-methylphenyl)urea

IUPAC name

3-(2-cyano-33-dimethyl-34-dihydronaphthalen-1-yl)-1-(2-methylphenyl)urea

SMILES

CC(C)(Cc1c2cccc1)C(C#N)=C2NC(Nc1c(C)cccc1)=O

InChI

InChI=1S/C21H21N3O/c1-14-8-4-7-11-18(14)23-20(25)24-19-16-10-6-5-9-15(16)12-21(2,3)17(19)13-22/h4-11H,12H2,1-3H3,(H2,23,24,25)

InChI Key

LTYYSKZAMDAVHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14830510

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.42

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.486

Distribution Coefficient, logD

4.238

Water Solubility, LogSw

-4.38

Polar Surface Area

49.019

Acid Dissociation Constant (pKa)

7.51

Base Dissociation Constant (pKb)

1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D469-0041 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D469-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D469-0041?
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What is the minimum amount of D469-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D469-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D469-0041
  • 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 D469-0041 available by request