E002-1658 Screening compound: 3-(adamantan-1-yl)-1-[(4-ethylphenyl)methyl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea

E002-1658 Screening compound: 3-(adamantan-1-yl)-1-[(4-ethylphenyl)methyl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea
E002-1658 Screening compound: 3-(adamantan-1-yl)-1-[(4-ethylphenyl)methyl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E002-1658
3-(adamantan-1-yl)-1-[(4-ethylphenyl)methyl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}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

E002-1658

Molecular Formula

C31H38N4O2 (C31 H38 N4 O2)

Compound Name

3-(adamantan-1-yl)-1-[(4-ethylphenyl)methyl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea

IUPAC name

3-(adamantan-1-yl)-1-[(4-ethylphenyl)methyl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea

SMILES

CCc1ccc(CN(Cc2c[nH]nc2-c(cc2)ccc2OC)C(NC2(CC(C3)C4)CC4CC3C2)=O)cc1

InChI

InChI=1S/C31H38N4O2/c1-3-21-4-6-22(7-5-21)19-35(20-27-18-32-34-29(27)26-8-10-28(37-2)11-9-26)30(36)33-31-15-23-12-24(16-31)14-25(13-23)17-31/h4-11,18,23-25H,3,12-17,19-20H2,1-2H3,(H,32,34)(H,33,36)

InChI Key

JBOBSIXHZLBQDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14835431

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.67

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.655

Distribution Coefficient, logD

6.655

Water Solubility, LogSw

-5.77

Polar Surface Area

57.750

Acid Dissociation Constant (pKa)

11.67

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.40

E002-1658 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

GPCR Targeted Library (31838 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E002-1658 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E002-1658?
Check Price and Availability of E002-1658, 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 E002-1658 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E002-1658
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E002-1658
  • 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 E002-1658 available by request