3807-4144 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

3807-4144 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one
3807-4144 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-{8-methoxy-4,4-dimethyl-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 3807-4144
2-(1,3-benzoxazol-2-ylsulfanyl)-1-{8-methoxy-4,4-dimethyl-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

3807-4144

Molecular Formula

C22H18N2O3S4 (C22 H18 N2 O3 S4)

Compound Name

2-(1,3-benzoxazol-2-ylsulfanyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

IUPAC name

2-(13-benzoxazol-2-ylsulfanyl)-1-{8-methoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}ethan-1-one

SMILES

CC1(C)N(C(CSc2nc(cccc3)c3o2)=O)c(ccc(OC)c2)c2C2=C1SSC2=S

InChI

InChI=1S/C22H18N2O3S4/c1-22(2)19-18(20(28)31-30-19)13-10-12(26-3)8-9-15(13)24(22)17(25)11-29-21-23-14-6-4-5-7-16(14)27-21/h4-10H,11H2,1-3H3

InChI Key

LAWLSDOSACMJCJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01068212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.317

Distribution Coefficient, logD

5.317

Water Solubility, LogSw

-5.40

Polar Surface Area

38.114

Acid Dissociation Constant (pKa)

19.74

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

3807-4144 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3807-4144 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3807-4144 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3807-4144
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3807-4144
  • 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 3807-4144 available by request