4488-1971 Screening compound: N-{6-tert-butyl-3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-4-carboxamide

4488-1971 Screening compound: N-{6-tert-butyl-3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-4-carboxamide
4488-1971 Screening compound: N-{6-tert-butyl-3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4488-1971
N-{6-tert-butyl-3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-4-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

4488-1971

Molecular Formula

C26H29N3O2S (C26 H29 N3 O2 S)

Compound Name

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

IUPAC name

N-{6-tert-butyl-3-[(2-methylphenyl)carbamoyl]-4567-tetrahydro-1-benzothiophen-2-yl}pyridine-4-carboxamide

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(Nc1c(C)cccc1)=O)c(NC(c1ccncc1)=O)s2

InChI

InChI=1S/C26H29N3O2S/c1-16-7-5-6-8-20(16)28-24(31)22-19-10-9-18(26(2,3)4)15-21(19)32-25(22)29-23(30)17-11-13-27-14-12-17/h5-8,11-14,18H,9-10,15H2,1-4H3,(H,28,31)(H,29,30)/t18-/m1/s1

InChI Key

ANSSEJLJGGQVBU-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02956435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.343

Distribution Coefficient, logD

3.538

Water Solubility, LogSw

-5.15

Polar Surface Area

54.866

Acid Dissociation Constant (pKa)

5.60

Base Dissociation Constant (pKb)

2.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

4488-1971 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Angiogenesis library (14822 compounds)

Antiviral Library (67538 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • 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
Targets:
  • Others
  • Phosphatases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4488-1971 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4488-1971?
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What is the minimum amount of 4488-1971 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4488-1971
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4488-1971
  • 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 4488-1971 available by request