C117-0895 Screening compound: prop-2-en-1-yl 2-(butylsulfanyl)-5-(4-methoxyphenyl)-7-methyl-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

C117-0895 Screening compound: prop-2-en-1-yl 2-(butylsulfanyl)-5-(4-methoxyphenyl)-7-methyl-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
C117-0895 Screening compound: prop-2-en-1-yl 2-(butylsulfanyl)-5-(4-methoxyphenyl)-7-methyl-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C117-0895
prop-2-en-1-yl 2-(butylsulfanyl)-5-(4-methoxyphenyl)-7-methyl-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

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

C117-0895

Molecular Formula

C23H27N3O4S (C23 H27 N3 O4 S)

Compound Name

prop-2-en-1-yl 2-(butylsulfanyl)-5-(4-methoxyphenyl)-7-methyl-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

IUPAC name

prop-2-en-1-yl 2-(butylsulfanyl)-5-(4-methoxyphenyl)-7-methyl-4-oxo-3H4H5H8H-pyrido[23-d]pyrimidine-6-carboxylate

SMILES

CCCCSC(N1)=NC(NC(C)=C(C2c(cc3)ccc3OC)C(OCC=C)=O)=C2C1=O

InChI

InChI=1S/C23H27N3O4S/c1-5-7-13-31-23-25-20-19(21(27)26-23)18(15-8-10-16(29-4)11-9-15)17(14(3)24-20)22(28)30-12-6-2/h6,8-11,18H,2,5,7,12-13H2,1,3-4H3,(H2,24,25,26,27)/t18-/m1/s1

InChI Key

FSAYAXSFTIBYDJ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD09236889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.034

Distribution Coefficient, logD

2.370

Water Solubility, LogSw

-4.11

Polar Surface Area

72.646

Acid Dissociation Constant (pKa)

5.75

Base Dissociation Constant (pKb)

0.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

C117-0895 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C117-0895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0895?
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What is the minimum amount of C117-0895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0895
  • 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 C117-0895 available by request