C258-0523 Screening compound: 2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile

C258-0523 Screening compound: 2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile
C258-0523 Screening compound: 2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0523
2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile

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

C258-0523

Molecular Formula

C27H25N3O2S (C27 H25 N3 O2 S)

Compound Name

2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile

IUPAC name

2-{[4-(34-dimethylphenyl)-35-dioxo-8-thia-46-diazatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)-dien-6-yl]methyl}benzonitrile

SMILES

Cc(cc1)c(C)cc1N(C(c1c(N2Cc(cccc3)c3C#N)sc3c1CCCCC3)=O)C2=O

InChI

InChI=1S/C27H25N3O2S/c1-17-12-13-21(14-18(17)2)30-25(31)24-22-10-4-3-5-11-23(22)33-26(24)29(27(30)32)16-20-9-7-6-8-19(20)15-28/h6-9,12-14H,3-5,10-11,16H2,1-2H3

InChI Key

PUOGAOWTEOXWNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736865

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.350

Distribution Coefficient, logD

6.350

Water Solubility, LogSw

-5.45

Polar Surface Area

48.415

Acid Dissociation Constant (pKa)

25.20

Base Dissociation Constant (pKb)

-8.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

C258-0523 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

BRD4 Targeted Library (4534 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Kinases
  • Others

References: we are preparing a list of scientific research reports with C258-0523 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0523?
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What is the minimum amount of C258-0523 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0523
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0523
  • 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 C258-0523 available by request