C117-0003 Screening compound: 5-(4-chlorophenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0003 Screening compound: 5-(4-chlorophenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0003 Screening compound: 5-(4-chlorophenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C117-0003
5-(4-chlorophenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

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

C117-0003

Molecular Formula

C18H16ClN3O2S (C18 H16 ClN3 O2 S)

Compound Name

5-(4-chlorophenyl)-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

5-(4-chlorophenyl)-2-(methylsulfanyl)-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CSC(N1)=NC(NC(CCC2)=C(C3c(cc4)ccc4Cl)C2=O)=C3C1=O

InChI

InChI=1S/C18H16ClN3O2S/c1-25-18-21-16-15(17(24)22-18)13(9-5-7-10(19)8-6-9)14-11(20-16)3-2-4-12(14)23/h5-8,13H,2-4H2,1H3,(H2,20,21,22,24)/t13-/m0/s1

InChI Key

RJOSZZNTNIZXIU-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD04457224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.86

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.769

Distribution Coefficient, logD

1.081

Water Solubility, LogSw

-3.96

Polar Surface Area

57.622

Acid Dissociation Constant (pKa)

5.72

Base Dissociation Constant (pKb)

1.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

C117-0003 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C117-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0003?
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What is the minimum amount of C117-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0003
  • 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 C117-0003 available by request