4488-1801 Screening compound: N-{6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-3-carboxamide

4488-1801 Screening compound: N-{6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-3-carboxamide
4488-1801 Screening compound: N-{6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4488-1801
N-{6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-3-carboxamide

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

4488-1801

Molecular Formula

C27H31N3O3S (C27 H31 N3 O3 S)

Compound Name

N-{6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-3-carboxamide

IUPAC name

N-{6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4567-tetrahydro-1-benzothiophen-2-yl}pyridine-3-carboxamide

SMILES

CCOc(cccc1)c1NC(c1c(NC(c2cnccc2)=O)sc(C2)c1CCC2C(C)(C)C)=O

InChI

InChI=1S/C27H31N3O3S/c1-5-33-21-11-7-6-10-20(21)29-25(32)23-19-13-12-18(27(2,3)4)15-22(19)34-26(23)30-24(31)17-9-8-14-28-16-17/h6-11,14,16,18H,5,12-13,15H2,1-4H3,(H,29,32)(H,30,31)/t18-/m1/s1

InChI Key

BZFAQGHEVQCMCJ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD03017395

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.784

Distribution Coefficient, logD

4.357

Water Solubility, LogSw

-5.29

Polar Surface Area

62.166

Acid Dissociation Constant (pKa)

5.99

Base Dissociation Constant (pKb)

2.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

4488-1801 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
Targets:
  • Others
  • Phosphatases

References: we are preparing a list of scientific research reports with 4488-1801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4488-1801?
Check Price and Availability of 4488-1801, 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 4488-1801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4488-1801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4488-1801
  • 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 4488-1801 available by request