3176-5180 Screening compound: ethyl 2-(adamantane-1-amido)-5-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate

3176-5180 Screening compound: ethyl 2-(adamantane-1-amido)-5-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate
3176-5180 Screening compound: ethyl 2-(adamantane-1-amido)-5-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3176-5180
ethyl 2-(adamantane-1-amido)-5-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate

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

3176-5180

Molecular Formula

C27H28ClF3N2O4S (C27 H28 ClF3 N2 O4 S)

Compound Name

ethyl 2-(adamantane-1-amido)-5-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate

IUPAC name

ethyl 2-(adamantane-1-amido)-5-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C2(CC(C3)C4)CC4CC3C2)=O)sc(C(Nc(cc(C(F)(F)F)cc2)c2Cl)=O)c1C)=O

InChI

InChI=1S/C27H28ClF3N2O4S/c1-3-37-24(35)20-13(2)21(22(34)32-19-9-17(27(29,30)31)4-5-18(19)28)38-23(20)33-25(36)26-10-14-6-15(11-26)8-16(7-14)12-26/h4-5,9,14-16H,3,6-8,10-12H2,1-2H3,(H,32,34)(H,33,36)

InChI Key

RWMGNDCKLOQZRW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01874726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.04

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.359

Distribution Coefficient, logD

3.375

Water Solubility, LogSw

-6.69

Polar Surface Area

66.304

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

-2.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

51.90

3176-5180 in Drug Discovery

Included in Screening Libraries

GABA Library (7115 compounds)

Lipid Metabolism Library (9174 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3176-5180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3176-5180?
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What is the minimum amount of 3176-5180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3176-5180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3176-5180
  • 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 3176-5180 available by request