4477-0364 Screening compound: 4,5-dimethyl 2-(6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

4477-0364 Screening compound: 4,5-dimethyl 2-(6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate
4477-0364 Screening compound: 4,5-dimethyl 2-(6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4477-0364
4,5-dimethyl 2-(6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

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

4477-0364

Molecular Formula

C20H21NO5S3 (C20 H21 NO5 S3)

Compound Name

4,5-dimethyl 2-(6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-(6-ethoxy-22-dimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene)-2H-13-dithiole-45-dicarboxylate

SMILES

CCOc(cc1)cc(C2=C3SC(C(OC)=O)=C(C(OC)=O)S3)c1NC(C)(C)C2=S

InChI

InChI=1S/C20H21NO5S3/c1-6-26-10-7-8-12-11(9-10)13(16(27)20(2,3)21-12)19-28-14(17(22)24-4)15(29-19)18(23)25-5/h7-9,21H,6H2,1-5H3

InChI Key

NZUQEPCQQATCGL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00624656

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.935

Distribution Coefficient, logD

4.935

Water Solubility, LogSw

-4.66

Polar Surface Area

61.353

Acid Dissociation Constant (pKa)

18.37

Base Dissociation Constant (pKb)

1.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

4477-0364 in Drug Discovery

Included in Screening Libraries

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 4477-0364 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4477-0364?
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What is the minimum amount of 4477-0364 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4477-0364
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4477-0364
  • 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 4477-0364 available by request