C117-0198 Screening compound: 5-(3-methoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0198 Screening compound: 5-(3-methoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0198 Screening compound: 5-(3-methoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-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 C117-0198
5-(3-methoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-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

C117-0198

Molecular Formula

C27H26N4O5S (C27 H26 N4 O5 S)

Compound Name

5-(3-methoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

5-(3-methoxyphenyl)-88-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CC(C)(C1)CC(NC(N=C(N2)SCc(cc3)ccc3[N+]([O-])=O)=C(C3c4cc(OC)ccc4)C2=O)=C3C1=O

InChI

InChI=1S/C27H26N4O5S/c1-27(2)12-19-22(20(32)13-27)21(16-5-4-6-18(11-16)36-3)23-24(28-19)29-26(30-25(23)33)37-14-15-7-9-17(10-8-15)31(34)35/h4-11,21H,12-14H2,1-3H3,(H2,28,29,30,33)/t21-/m1/s1

InChI Key

YLVVPIASAKMSIF-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD04457377

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.828

Distribution Coefficient, logD

2.008

Water Solubility, LogSw

-4.14

Polar Surface Area

98.276

Acid Dissociation Constant (pKa)

5.59

Base Dissociation Constant (pKb)

0.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

References: we are preparing a list of scientific research reports with C117-0198 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C117-0198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0198
  • 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 C117-0198 available by request