8017-0330 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

8017-0330 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
8017-0330 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0330
4-(2H-1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

8017-0330

Molecular Formula

C27H20FN3O3 (C27 H20 FN3 O3)

Compound Name

4-(2H-1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

4-(2H-13-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-145678-hexahydroquinoline-3-carbonitrile

SMILES

N#CC(C(c(cc1)cc2c1OCO2)C1=C2CCCC1=O)=C(n1cccc1)N2c(cc1)ccc1F

InChI

InChI=1S/C27H20FN3O3/c28-18-7-9-19(10-8-18)31-21-4-3-5-22(32)26(21)25(17-6-11-23-24(14-17)34-16-33-23)20(15-29)27(31)30-12-1-2-13-30/h1-2,6-14,25H,3-5,16H2/t25-/m0/s1

InChI Key

JOSPFBMXIRYJSX-VWLOTQADSA-N

MDL Number (MFCD)

MFCD06013557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.655

Distribution Coefficient, logD

4.655

Water Solubility, LogSw

-4.79

Polar Surface Area

53.669

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-6.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

8017-0330 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

C-Met Library (15277 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-0330 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0330?
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What is the minimum amount of 8017-0330 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0330
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0330
  • 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 8017-0330 available by request