C117-0152 Screening compound: 5-[4-(benzyloxy)phenyl]-8,8-dimethyl-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0152 Screening compound: 5-[4-(benzyloxy)phenyl]-8,8-dimethyl-2-(methylsulfanyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0152 Screening compound: 5-[4-(benzyloxy)phenyl]-8,8-dimethyl-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 C117-0152
5-[4-(benzyloxy)phenyl]-8,8-dimethyl-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

C117-0152

Molecular Formula

C27H27N3O3S (C27 H27 N3 O3 S)

Compound Name

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

IUPAC name

5-[4-(benzyloxy)phenyl]-88-dimethyl-2-(methylsulfanyl)-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CC(C)(C1)CC(NC(N=C(N2)SC)=C(C3c(cc4)ccc4OCc4ccccc4)C2=O)=C3C1=O

InChI

InChI=1S/C27H27N3O3S/c1-27(2)13-19-22(20(31)14-27)21(23-24(28-19)29-26(34-3)30-25(23)32)17-9-11-18(12-10-17)33-15-16-7-5-4-6-8-16/h4-12,21H,13-15H2,1-3H3,(H2,28,29,30,32)/t21-/m1/s1

InChI Key

HBEXCRWPVQUGMR-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD03407100

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.194

Distribution Coefficient, logD

2.120

Water Solubility, LogSw

-4.55

Polar Surface Area

64.850

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

0.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

C117-0152 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C117-0152 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0152?
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What is the minimum amount of C117-0152 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0152
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0152
  • 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 C117-0152 available by request