3807-4549 Screening compound: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4,4,8-trimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

3807-4549 Screening compound: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4,4,8-trimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one
3807-4549 Screening compound: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4,4,8-trimethyl-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 3807-4549
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4,4,8-trimethyl-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

3807-4549

Molecular Formula

C18H18N4OS4 (C18 H18 N4 OS4)

Compound Name

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4,4,8-trimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

IUPAC name

2-[(4-methyl-4H-124-triazol-3-yl)sulfanyl]-1-{448-trimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}ethan-1-one

SMILES

CC1(C)N(C(CSc2nncn2C)=O)c(ccc(C)c2)c2C2=C1SSC2=S

InChI

InChI=1S/C18H18N4OS4/c1-10-5-6-12-11(7-10)14-15(26-27-16(14)24)18(2,3)22(12)13(23)8-25-17-20-19-9-21(17)4/h5-7,9H,8H2,1-4H3

InChI Key

HIFBDKHQIUFIBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01363233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.138

Distribution Coefficient, logD

3.138

Water Solubility, LogSw

-3.40

Polar Surface Area

39.672

Acid Dissociation Constant (pKa)

19.23

Base Dissociation Constant (pKb)

3.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

3807-4549 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3807-4549 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3807-4549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3807-4549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3807-4549
  • 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 3807-4549 available by request