D012-0404 Screening compound: 1-(3-cyanophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea

D012-0404 Screening compound: 1-(3-cyanophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
D012-0404 Screening compound: 1-(3-cyanophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound D012-0404
1-(3-cyanophenyl)-3-[2-(1H-indol-3-yl)ethyl]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

D012-0404

Molecular Formula

C18H16N4O (C18 H16 N4 O)

Compound Name

1-(3-cyanophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea

IUPAC name

1-(3-cyanophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea

SMILES

N#Cc1cccc(NC(NCCc2c[nH]c3c2cccc3)=O)c1

InChI

InChI=1S/C18H16N4O/c19-11-13-4-3-5-15(10-13)22-18(23)20-9-8-14-12-21-17-7-2-1-6-16(14)17/h1-7,10,12,21H,8-9H2,(H2,20,22,23)

InChI Key

DUXNENMPJMNQQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14810776

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.35

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.276

Distribution Coefficient, logD

3.276

Water Solubility, LogSw

-3.40

Polar Surface Area

60.632

Acid Dissociation Constant (pKa)

11.54

Base Dissociation Constant (pKb)

-0.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

D012-0404 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Human Proteases Annotated Library (2868 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Selective Target Activity Profiling Library (14702 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
Therapeutical areas:
  • Immune system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D012-0404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D012-0404?
Check Price and Availability of D012-0404, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D012-0404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D012-0404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D012-0404
  • 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 D012-0404 available by request