C117-0887 Screening compound: prop-2-en-1-yl 2-(butylsulfanyl)-5-(3-fluorophenyl)-7-methyl-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

C117-0887 Screening compound: prop-2-en-1-yl 2-(butylsulfanyl)-5-(3-fluorophenyl)-7-methyl-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
C117-0887 Screening compound: prop-2-en-1-yl 2-(butylsulfanyl)-5-(3-fluorophenyl)-7-methyl-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C117-0887
prop-2-en-1-yl 2-(butylsulfanyl)-5-(3-fluorophenyl)-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

C117-0887

Molecular Formula

C22H24FN3O3S (C22 H24 FN3 O3 S)

Compound Name

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

SMILES

CCCCSC(N1)=NC(NC(C)=C(C2c3cc(F)ccc3)C(OCC=C)=O)=C2C1=O

InChI

InChI=1S/C22H24FN3O3S/c1-4-6-11-30-22-25-19-18(20(27)26-22)17(14-8-7-9-15(23)12-14)16(13(3)24-19)21(28)29-10-5-2/h5,7-9,12,17H,2,4,6,10-11H2,1,3H3,(H2,24,25,26,27)/t17-/m1/s1

InChI Key

IFNALJUZBPOANW-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD08488651

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.130

Distribution Coefficient, logD

2.466

Water Solubility, LogSw

-4.17

Polar Surface Area

65.103

Acid Dissociation Constant (pKa)

5.75

Base Dissociation Constant (pKb)

0.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

C117-0887 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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 C117-0887 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0887?
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What is the minimum amount of C117-0887 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0887
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0887
  • 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 C117-0887 available by request