G008-3441 Screening compound: 3-methyl-4-oxo-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide

G008-3441 Screening compound: 3-methyl-4-oxo-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide
G008-3441 Screening compound: 3-methyl-4-oxo-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G008-3441
3-methyl-4-oxo-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide

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

G008-3441

Molecular Formula

C22H29N3O3S3 (C22 H29 N3 O3 S3)

Compound Name

3-methyl-4-oxo-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide

IUPAC name

3-methyl-4-oxo-N-({1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}methyl)-2345-tetrahydro-15-benzothiazepine-7-sulfonamide

SMILES

CC(CSc(ccc(S(NCC1CCN(CCc2cccs2)CC1)(=O)=O)c1)c1N1)C1=O

InChI

InChI=1S/C22H29N3O3S3/c1-16-15-30-21-5-4-19(13-20(21)24-22(16)26)31(27,28)23-14-17-6-9-25(10-7-17)11-8-18-3-2-12-29-18/h2-5,12-13,16-17,23H,6-11,14-15H2,1H3,(H,24,26)/t16-/m1/s1

InChI Key

IOBFGCUCZSRMAY-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD14975769

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.69

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.000

Distribution Coefficient, logD

2.461

Water Solubility, LogSw

-4.05

Polar Surface Area

71.935

Acid Dissociation Constant (pKa)

10.37

Base Dissociation Constant (pKb)

8.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

G008-3441 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with G008-3441 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G008-3441?
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What is the minimum amount of G008-3441 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G008-3441
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G008-3441
  • 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 G008-3441 available by request