D180-0545 Screening compound: 1-(2-ethoxyphenyl)-3-(4-methylphenyl)tetrahydro-5lambda~6~-thieno[3,4-d]imidazole-2,5,5(1H,3H)-trione

D180-0545 Screening compound: 1-(2-ethoxyphenyl)-3-(4-methylphenyl)tetrahydro-5lambda~6~-thieno[3,4-d]imidazole-2,5,5(1H,3H)-trione
D180-0545 Screening compound: 1-(2-ethoxyphenyl)-3-(4-methylphenyl)tetrahydro-5lambda~6~-thieno[3,4-d]imidazole-2,5,5(1H,3H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D180-0545
1-(2-ethoxyphenyl)-3-(4-methylphenyl)tetrahydro-5lambda~6~-thieno[3,4-d]imidazole-2,5,5(1H,3H)-trione

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

D180-0545

Molecular Formula

C20H22N2O4S (C20 H22 N2 O4 S)

Compound Name

1-(2-ethoxyphenyl)-3-(4-methylphenyl)tetrahydro-5lambda~6~-thieno[3,4-d]imidazole-2,5,5(1H,3H)-trione

IUPAC name

1-(2-ethoxyphenyl)-3-(4-methylphenyl)-hexahydro-1H-5lambda6-thieno[34-d]imidazole-255-trione

SMILES

CCOc(cccc1)c1N(C(CS(C1)(=O)=O)C1N1c2ccc(C)cc2)C1=O

InChI

InChI=1S/C20H22N2O4S/c1-3-26-19-7-5-4-6-16(19)22-18-13-27(24,25)12-17(18)21(20(22)23)15-10-8-14(2)9-11-15/h4-11,17-18H,3,12-13H2,1-2H3

InChI Key

SWUPITZMIMMIHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06438204

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.623

Distribution Coefficient, logD

2.623

Water Solubility, LogSw

-3.14

Polar Surface Area

52.871

Acid Dissociation Constant (pKa)

19.15

Base Dissociation Constant (pKb)

-6.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

D180-0545 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D180-0545 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D180-0545?
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What is the minimum amount of D180-0545 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D180-0545
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D180-0545
  • 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 D180-0545 available by request