8017-1451 Screening compound: 5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-3-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

8017-1451 Screening compound: 5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-3-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
8017-1451 Screening compound: 5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-3-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1451
5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-3-yl)-1-[3-(trifluoromethyl)phenyl]-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

8017-1451

Molecular Formula

C25H18F3N3OS (C25 H18 F3 N3 OS)

Compound Name

5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-3-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-3-yl)-1-[3-(trifluoromethyl)phenyl]-145678-hexahydroquinoline-3-carbonitrile

SMILES

N#CC(C(c1cscc1)C1=C2CCCC1=O)=C(n1cccc1)N2c1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C25H18F3N3OS/c26-25(27,28)17-5-3-6-18(13-17)31-20-7-4-8-21(32)23(20)22(16-9-12-33-15-16)19(14-29)24(31)30-10-1-2-11-30/h1-3,5-6,9-13,15,22H,4,7-8H2/t22-/m1/s1

InChI Key

RDSOHNGGPXHKSM-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD06014437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.5

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.313

Distribution Coefficient, logD

5.313

Water Solubility, LogSw

-5.76

Polar Surface Area

37.572

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-6.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8017-1451 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-1451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1451?
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What is the minimum amount of 8017-1451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1451
  • 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 8017-1451 available by request