C318-0013 Screening compound: 5-(4-chlorophenyl)-8,8-dimethyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C318-0013 Screening compound: 5-(4-chlorophenyl)-8,8-dimethyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C318-0013 Screening compound: 5-(4-chlorophenyl)-8,8-dimethyl-2-{[2-(morpholin-4-yl)ethyl]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 C318-0013
5-(4-chlorophenyl)-8,8-dimethyl-2-{[2-(morpholin-4-yl)ethyl]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

C318-0013

Molecular Formula

C25H29ClN4O3S (C25 H29 ClN4 O3 S)

Compound Name

5-(4-chlorophenyl)-8,8-dimethyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

5-(4-chlorophenyl)-88-dimethyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CC(C)(C1)CC(NC(N=C(N2)SCCN3CCOCC3)=C(C3c(cc4)ccc4Cl)C2=O)=C3C1=O

InChI

InChI=1S/C25H29ClN4O3S/c1-25(2)13-17-20(18(31)14-25)19(15-3-5-16(26)6-4-15)21-22(27-17)28-24(29-23(21)32)34-12-9-30-7-10-33-11-8-30/h3-6,19H,7-14H2,1-2H3,(H2,27,28,29,32)/t19-/m0/s1

InChI Key

ILTATAJUTJYZHB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14748274

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.05

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.864

Distribution Coefficient, logD

2.864

Water Solubility, LogSw

-3.92

Polar Surface Area

69.242

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

8.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

C318-0013 in Drug Discovery

Included in Screening Libraries

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

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 C318-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C318-0013?
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What is the minimum amount of C318-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C318-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C318-0013
  • 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 C318-0013 available by request