4157-0345 Screening compound: N-(4-{[(1Z)-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzenesulfonyl)benzamide

4157-0345 Screening compound: N-(4-{[(1Z)-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzenesulfonyl)benzamide
4157-0345 Screening compound: N-(4-{[(1Z)-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzenesulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4157-0345
N-(4-{[(1Z)-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzenesulfonyl)benzamide

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

4157-0345

Molecular Formula

C25H21N3O3S3 (C25 H21 N3 O3 S3)

Compound Name

N-(4-{[(1Z)-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzenesulfonyl)benzamide

IUPAC name

N-(4-{[(1Z)-44-dimethyl-1H4H5H-[12]dithiolo[34-c]quinolin-1-ylidene]amino}benzenesulfonyl)benzamide

SMILES

CC1(C)Nc(cccc2)c2C2=C1SS/C2=N\c(cc1)ccc1S(NC(c1ccccc1)=O)(=O)=O

InChI

InChI=1S/C25H21N3O3S3/c1-25(2)22-21(19-10-6-7-11-20(19)27-25)24(33-32-22)26-17-12-14-18(15-13-17)34(30,31)28-23(29)16-8-4-3-5-9-16/h3-15,27H,1-2H3,(H,28,29)

InChI Key

GVLROSPDKMUAQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02127826

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.490

Distribution Coefficient, logD

-0.417

Water Solubility, LogSw

-4.32

Polar Surface Area

74.453

Acid Dissociation Constant (pKa)

2.49

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

4157-0345 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4157-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4157-0345?
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What is the minimum amount of 4157-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4157-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4157-0345
  • 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 4157-0345 available by request