C117-0109 Screening compound: 2-[(2-FLUOROBENZYL)SULFANYL]-5-(3-PYRIDYL)-5,8,9,10-TETRAHYDROPYRIMIDO[4,5-B]QUINOLINE-4,6(3H,7H)-DIONE

C117-0109 Screening compound: 2-[(2-FLUOROBENZYL)SULFANYL]-5-(3-PYRIDYL)-5,8,9,10-TETRAHYDROPYRIMIDO[4,5-B]QUINOLINE-4,6(3H,7H)-DIONE
C117-0109 Screening compound: 2-[(2-FLUOROBENZYL)SULFANYL]-5-(3-PYRIDYL)-5,8,9,10-TETRAHYDROPYRIMIDO[4,5-B]QUINOLINE-4,6(3H,7H)-DIONE alternative view

Chemical Structure Depiction of ChemDiv screening compound C117-0109
2-[(2-FLUOROBENZYL)SULFANYL]-5-(3-PYRIDYL)-5,8,9,10-TETRAHYDROPYRIMIDO[4,5-B]QUINOLINE-4,6(3H,7H)-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

C117-0109

Molecular Formula

C23H19FN4O2S (C23 H19 FN4 O2 S)

Compound Name

2-[(2-FLUOROBENZYL)SULFANYL]-5-(3-PYRIDYL)-5,8,9,10-TETRAHYDROPYRIMIDO[4,5-B]QUINOLINE-4,6(3H,7H)-DIONE

IUPAC name

2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(pyridin-3-yl)-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

O=C(CCC1)C(C2c3cnccc3)=C1NC(N=C(N1)SCc(cccc3)c3F)=C2C1=O

InChI

InChI=1S/C23H19FN4O2S/c24-15-7-2-1-5-14(15)12-31-23-27-21-20(22(30)28-23)18(13-6-4-10-25-11-13)19-16(26-21)8-3-9-17(19)29/h1-2,4-7,10-11,18H,3,8-9,12H2,(H2,26,27,28,30)/t18-/m1/s1

InChI Key

QGPITIDSRIQNKD-GOSISDBHSA-N

MDL Number (MFCD)

MFCD03847730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.769

Distribution Coefficient, logD

1.446

Water Solubility, LogSw

-3.04

Polar Surface Area

66.868

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.74

C117-0109 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C117-0109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0109?
Check Price and Availability of C117-0109, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C117-0109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0109
  • 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 C117-0109 available by request