4157-0370 Screening compound: 2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

4157-0370 Screening compound: 2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one
4157-0370 Screening compound: 2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4157-0370
2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

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

4157-0370

Molecular Formula

C27H24ClN3O3S5 (C27 H24 ClN3 O3 S5)

Compound Name

2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

IUPAC name

2-[(4-{[(4-chlorophenyl)sulfanyl]methyl}-6-hydroxypyrimidin-2-yl)sulfanyl]-1-{8-ethoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}ethan-1-one

SMILES

CCOc(cc1)cc(C2=C(C3(C)C)SSC2=S)c1N3C(CSc1nc(O)cc(CSc(cc2)ccc2Cl)n1)=O

InChI

InChI=1S/C27H24ClN3O3S5/c1-4-34-17-7-10-20-19(12-17)23-24(38-39-25(23)35)27(2,3)31(20)22(33)14-37-26-29-16(11-21(32)30-26)13-36-18-8-5-15(28)6-9-18/h5-12H,4,13-14H2,1-3H3,(H,29,30,32)

InChI Key

WNFHLELYIVXBPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02127897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

634.29

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.885

Distribution Coefficient, logD

6.582

Water Solubility, LogSw

-5.99

Polar Surface Area

55.806

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

-1.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

4157-0370 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 4157-0370 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4157-0370?
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What is the minimum amount of 4157-0370 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4157-0370
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4157-0370
  • 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 4157-0370 available by request