C117-0123 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-[4-(diethylamino)phenyl]-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0123 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-[4-(diethylamino)phenyl]-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0123 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-[4-(diethylamino)phenyl]-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 C117-0123
2-{[(2-chlorophenyl)methyl]sulfanyl}-5-[4-(diethylamino)phenyl]-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

C117-0123

Molecular Formula

C28H29ClN4O2S (C28 H29 ClN4 O2 S)

Compound Name

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

IUPAC name

2-{[(2-chlorophenyl)methyl]sulfanyl}-5-[4-(diethylamino)phenyl]-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CCN(CC)c1ccc(C(C(C(CCC2)=O)=C2N2)C(C(N3)=O)=C2N=C3SCc(cccc2)c2Cl)cc1

InChI

InChI=1S/C28H29ClN4O2S/c1-3-33(4-2)19-14-12-17(13-15-19)23-24-21(10-7-11-22(24)34)30-26-25(23)27(35)32-28(31-26)36-16-18-8-5-6-9-20(18)29/h5-6,8-9,12-15,23H,3-4,7,10-11,16H2,1-2H3,(H2,30,31,32,35)/t23-/m1/s1

InChI Key

IVHIKGSSXKMRFA-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD04457321

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.08

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.031

Distribution Coefficient, logD

3.593

Water Solubility, LogSw

-5.44

Polar Surface Area

60.087

Acid Dissociation Constant (pKa)

5.98

Base Dissociation Constant (pKb)

7.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

References: we are preparing a list of scientific research reports with C117-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0123?
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What is the minimum amount of C117-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0123
  • 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 C117-0123 available by request