J099-1083 Screening compound: 2-methyl-N~5~-[3-(methylsulfanyl)phenyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

J099-1083 Screening compound: 2-methyl-N~5~-[3-(methylsulfanyl)phenyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide
J099-1083 Screening compound: 2-methyl-N~5~-[3-(methylsulfanyl)phenyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J099-1083
2-methyl-N~5~-[3-(methylsulfanyl)phenyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

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

J099-1083

Molecular Formula

C20H18N2O2S (C20 H18 N2 O2 S)

Compound Name

2-methyl-N~5~-[3-(methylsulfanyl)phenyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

IUPAC name

2-methyl-N-[3-(methylsulfanyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.0^{412}]dodeca-468(12)10-tetraene-10-carboxamide

SMILES

CC(Cc1ccc2)N(C=C3C(Nc4cccc(SC)c4)=O)c1c2C3=O

InChI

InChI=1S/C20H18N2O2S/c1-12-9-13-5-3-8-16-18(13)22(12)11-17(19(16)23)20(24)21-14-6-4-7-15(10-14)25-2/h3-8,10-12H,9H2,1-2H3,(H,21,24)/t12-/m0/s1

InChI Key

AQOXFEALLFVVER-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD15081175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.864

Distribution Coefficient, logD

3.864

Water Solubility, LogSw

-4.19

Polar Surface Area

39.981

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

-0.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

J099-1083 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J099-1083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J099-1083?
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What is the minimum amount of J099-1083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J099-1083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J099-1083
  • 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 J099-1083 available by request