C258-0550 Screening compound: N~1~-cyclohexyl-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]-N~1~-methylacetamide

C258-0550 Screening compound: N~1~-cyclohexyl-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]-N~1~-methylacetamide
C258-0550 Screening compound: N~1~-cyclohexyl-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]-N~1~-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0550
N~1~-cyclohexyl-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]-N~1~-methylacetamide

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

C258-0550

Molecular Formula

C28H35N3O3S (C28 H35 N3 O3 S)

Compound Name

N~1~-cyclohexyl-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]-N~1~-methylacetamide

IUPAC name

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

SMILES

Cc(cc1)c(C)cc1N(C(c1c(N2CC(N(C)C3CCCCC3)=O)sc3c1CCCCC3)=O)C2=O

InChI

InChI=1S/C28H35N3O3S/c1-18-14-15-21(16-19(18)2)31-26(33)25-22-12-8-5-9-13-23(22)35-27(25)30(28(31)34)17-24(32)29(3)20-10-6-4-7-11-20/h14-16,20H,4-13,17H2,1-3H3

InChI Key

LJMBHDMNDPJNRR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736887

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.67

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.821

Distribution Coefficient, logD

5.821

Water Solubility, LogSw

-5.35

Polar Surface Area

46.305

Acid Dissociation Constant (pKa)

22.51

Base Dissociation Constant (pKb)

6.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.60

C258-0550 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C258-0550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0550?
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What is the minimum amount of C258-0550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0550
  • 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 C258-0550 available by request