C117-0880 Screening compound: prop-2-en-1-yl 7-methyl-2-[(2-methylpropyl)sulfanyl]-5-(3-methylthiophen-2-yl)-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

C117-0880 Screening compound: prop-2-en-1-yl 7-methyl-2-[(2-methylpropyl)sulfanyl]-5-(3-methylthiophen-2-yl)-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
C117-0880 Screening compound: prop-2-en-1-yl 7-methyl-2-[(2-methylpropyl)sulfanyl]-5-(3-methylthiophen-2-yl)-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C117-0880
prop-2-en-1-yl 7-methyl-2-[(2-methylpropyl)sulfanyl]-5-(3-methylthiophen-2-yl)-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

C117-0880

Molecular Formula

C21H25N3O3S2 (C21 H25 N3 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)CSC(N1)=NC(NC(C)=C(C2c3c(C)ccs3)C(OCC=C)=O)=C2C1=O

InChI

InChI=1S/C21H25N3O3S2/c1-6-8-27-20(26)14-13(5)22-18-16(15(14)17-12(4)7-9-28-17)19(25)24-21(23-18)29-10-11(2)3/h6-7,9,11,15H,1,8,10H2,2-5H3,(H2,22,23,24,25)/t15-/m0/s1

InChI Key

ZWCQHWPSXADJGK-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD08488646

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.003

Distribution Coefficient, logD

2.190

Water Solubility, LogSw

-4.07

Polar Surface Area

66.121

Acid Dissociation Constant (pKa)

5.59

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

C117-0880 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Autophagy-Targeted Library (4564 compounds)

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

Targeted Diversity Library (40567 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with C117-0880 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0880?
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What is the minimum amount of C117-0880 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0880
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0880
  • 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 C117-0880 available by request