C117-0680 Screening compound: methyl 7-methyl-2-[(2-methylpropyl)sulfanyl]-5-(3-methylthiophen-2-yl)-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

C117-0680 Screening compound: methyl 7-methyl-2-[(2-methylpropyl)sulfanyl]-5-(3-methylthiophen-2-yl)-4-oxo-3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
C117-0680 Screening compound: methyl 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 C117-0680
methyl 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

C117-0680

Molecular Formula

C19H23N3O3S2 (C19 H23 N3 O3 S2)

Compound Name

methyl 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

methyl 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(OC)=O)=C2C1=O

InChI

InChI=1S/C19H23N3O3S2/c1-9(2)8-27-19-21-16-14(17(23)22-19)13(15-10(3)6-7-26-15)12(11(4)20-16)18(24)25-5/h6-7,9,13H,8H2,1-5H3,(H2,20,21,22,23)/t13-/m0/s1

InChI Key

KIQQCXQVHBXJGW-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD08262246

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.558

Distribution Coefficient, logD

1.490

Water Solubility, LogSw

-3.68

Polar Surface Area

66.247

Acid Dissociation Constant (pKa)

5.34

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

C117-0680 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Autophagy-Targeted Library (4564 compounds)

KRAS-Targeted Library (16000 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C117-0680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0680?
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What is the minimum amount of C117-0680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0680
  • 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 C117-0680 available by request