3807-5423 Screening compound: 4-{[(1Z)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide

3807-5423 Screening compound: 4-{[(1Z)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide
3807-5423 Screening compound: 4-{[(1Z)-8-ethoxy-4,4-dimethyl-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 3807-5423
4-{[(1Z)-8-ethoxy-4,4-dimethyl-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

3807-5423

Molecular Formula

C20H21N3O3S3 (C20 H21 N3 O3 S3)

Compound Name

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

IUPAC name

4-{[(1Z)-8-ethoxy-44-dimethyl-1H4H5H-[12]dithiolo[34-c]quinolin-1-ylidene]amino}benzene-1-sulfonamide

SMILES

CCOc(cc1)cc2c1NC(C)(C)C(SS1)=C2/C1=N/c(cc1)ccc1S(N)(=O)=O

InChI

InChI=1S/C20H21N3O3S3/c1-4-26-13-7-10-16-15(11-13)17-18(20(2,3)23-16)27-28-19(17)22-12-5-8-14(9-6-12)29(21,24)25/h5-11,23H,4H2,1-3H3,(H2,21,24,25)

InChI Key

YXFDEULHTXYMBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01859293

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.517

Distribution Coefficient, logD

3.516

Water Solubility, LogSw

-3.98

Polar Surface Area

77.351

Acid Dissociation Constant (pKa)

9.80

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3807-5423 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3807-5423 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3807-5423 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3807-5423
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3807-5423
  • 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 3807-5423 available by request