4408-0119 Screening compound: N~1~-(3-chlorophenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

4408-0119 Screening compound: N~1~-(3-chlorophenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
4408-0119 Screening compound: N~1~-(3-chlorophenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4408-0119
N~1~-(3-chlorophenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

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

4408-0119

Molecular Formula

C26H24ClN3O3S2 (C26 H24 ClN3 O3 S2)

Compound Name

N~1~-(3-chlorophenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

IUPAC name

N-(3-chlorophenyl)-2-{[4-(4-ethoxyphenyl)-3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl]sulfanyl}acetamide

SMILES

CCOc(cc1)ccc1N1C(SCC(Nc2cccc(Cl)c2)=O)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C26H24ClN3O3S2/c1-2-33-19-12-10-18(11-13-19)30-25(32)23-20-8-3-4-9-21(20)35-24(23)29-26(30)34-15-22(31)28-17-7-5-6-16(27)14-17/h5-7,10-14H,2-4,8-9,15H2,1H3,(H,28,31)

InChI Key

NBASLJAAPFBNBX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03224551

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.08

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.145

Distribution Coefficient, logD

6.145

Water Solubility, LogSw

-6.11

Polar Surface Area

55.255

Acid Dissociation Constant (pKa)

11.23

Base Dissociation Constant (pKb)

-0.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

4408-0119 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4408-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4408-0119?
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What is the minimum amount of 4408-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4408-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4408-0119
  • 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 4408-0119 available by request