J099-0091 Screening compound: butyl 4-{[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]amino}benzoate

J099-0091 Screening compound: butyl 4-{[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]amino}benzoate
J099-0091 Screening compound: butyl 4-{[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J099-0091
butyl 4-{[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]amino}benzoate

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

J099-0091

Molecular Formula

C23H22N2O4 (C23 H22 N2 O4)

Compound Name

butyl 4-{[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]amino}benzoate

IUPAC name

butyl 4-{9-oxo-1-azatricyclo[6.3.1.0^{412}]dodeca-468(12)10-tetraene-10-amido}benzoate

SMILES

CCCCOC(c(cc1)ccc1NC(C1=CN(CCc2ccc3)c2c3C1=O)=O)=O

InChI

InChI=1S/C23H22N2O4/c1-2-3-13-29-23(28)16-7-9-17(10-8-16)24-22(27)19-14-25-12-11-15-5-4-6-18(20(15)25)21(19)26/h4-10,14H,2-3,11-13H2,1H3,(H,24,27)

InChI Key

NRSJDRCZFRPVPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15080965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.544

Distribution Coefficient, logD

4.523

Water Solubility, LogSw

-4.31

Polar Surface Area

61.387

Acid Dissociation Constant (pKa)

8.70

Base Dissociation Constant (pKb)

-1.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

J099-0091 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 J099-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J099-0091?
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What is the minimum amount of J099-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J099-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J099-0091
  • 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 J099-0091 available by request