3391-6783 Screening compound: 4-{[(1Z)-5-benzyl-4,4,8-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide

3391-6783 Screening compound: 4-{[(1Z)-5-benzyl-4,4,8-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide
3391-6783 Screening compound: 4-{[(1Z)-5-benzyl-4,4,8-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3391-6783
4-{[(1Z)-5-benzyl-4,4,8-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide

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

3391-6783

Molecular Formula

C26H25N3O2S3 (C26 H25 N3 O2 S3)

Compound Name

4-{[(1Z)-5-benzyl-4,4,8-trimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide

IUPAC name

4-{[(1Z)-5-benzyl-448-trimethyl-1H4H5H-[12]dithiolo[34-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide

SMILES

CC1(C)N(Cc2ccccc2)c(ccc(C)c2)c2C2=C1SS/C2=N\c(cc1)ccc1S(N)(=O)=O

InChI

InChI=1S/C26H25N3O2S3/c1-17-9-14-22-21(15-17)23-24(26(2,3)29(22)16-18-7-5-4-6-8-18)32-33-25(23)28-19-10-12-20(13-11-19)34(27,30)31/h4-15H,16H2,1-3H3,(H2,27,30,31)

InChI Key

PLEGPMBFBOSUMI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01948376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.7

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.968

Distribution Coefficient, logD

4.966

Water Solubility, LogSw

-4.77

Polar Surface Area

60.195

Acid Dissociation Constant (pKa)

9.80

Base Dissociation Constant (pKb)

1.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

3391-6783 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 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 3391-6783 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3391-6783 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3391-6783
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3391-6783
  • 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 3391-6783 available by request