C604-0010 Screening compound: N~1~-(2-hydroxyethyl)-4-[2-({2-[(4-methylbenzyl)amino]-2-oxoethyl}sulfanyl)-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]butanamide

C604-0010 Screening compound: N~1~-(2-hydroxyethyl)-4-[2-({2-[(4-methylbenzyl)amino]-2-oxoethyl}sulfanyl)-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]butanamide
C604-0010 Screening compound: N~1~-(2-hydroxyethyl)-4-[2-({2-[(4-methylbenzyl)amino]-2-oxoethyl}sulfanyl)-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C604-0010
N~1~-(2-hydroxyethyl)-4-[2-({2-[(4-methylbenzyl)amino]-2-oxoethyl}sulfanyl)-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]butanamide

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

C604-0010

Molecular Formula

C26H28N4O4S2 (C26 H28 N4 O4 S2)

Compound Name

N~1~-(2-hydroxyethyl)-4-[2-({2-[(4-methylbenzyl)amino]-2-oxoethyl}sulfanyl)-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]butanamide

IUPAC name

N-(2-hydroxyethyl)-4-{4-[({[(4-methylphenyl)methyl]carbamoyl}methyl)sulfanyl]-6-oxo-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)31012-pentaen-5-yl}butanamide

SMILES

Cc1ccc(CNC(CSC(N(CCCC(NCCO)=O)C2=O)=Nc3c2sc2c3cccc2)=O)cc1

InChI

InChI=1S/C26H28N4O4S2/c1-17-8-10-18(11-9-17)15-28-22(33)16-35-26-29-23-19-5-2-3-6-20(19)36-24(23)25(34)30(26)13-4-7-21(32)27-12-14-31/h2-3,5-6,8-11,31H,4,7,12-16H2,1H3,(H,27,32)(H,28,33)

InChI Key

YBYFITJDGMWPIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14775112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.161

Distribution Coefficient, logD

2.161

Water Solubility, LogSw

-2.55

Polar Surface Area

89.956

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

0.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

C604-0010 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

3D-Biodiversity Library (27607 compounds)

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

CORONAVIRUS Library (20774 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C604-0010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C604-0010?
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What is the minimum amount of C604-0010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C604-0010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C604-0010
  • 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 C604-0010 available by request