8017-0069 Screening compound: 7,7-dimethyl-5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

8017-0069 Screening compound: 7,7-dimethyl-5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
8017-0069 Screening compound: 7,7-dimethyl-5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0069
7,7-dimethyl-5-oxo-2-(1H-pyrrol-1-yl)-4-(thiophen-2-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

8017-0069

Molecular Formula

C27H22F3N3OS (C27 H22 F3 N3 OS)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)CC(N(c2cc(C(F)(F)F)ccc2)C(n2cccc2)=C(C2c3cccs3)C#N)=C2C1=O

InChI

InChI=1S/C27H22F3N3OS/c1-26(2)14-20-24(21(34)15-26)23(22-9-6-12-35-22)19(16-31)25(32-10-3-4-11-32)33(20)18-8-5-7-17(13-18)27(28,29)30/h3-13,23H,14-15H2,1-2H3/t23-/m0/s1

InChI Key

GFIMFNAICQJJJQ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD06013382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.55

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

5.859

Distribution Coefficient, logD

5.859

Water Solubility, LogSw

-5.66

Polar Surface Area

37.572

Acid Dissociation Constant (pKa)

25.12

Base Dissociation Constant (pKb)

-6.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

8017-0069 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8017-0069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0069?
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What is the minimum amount of 8017-0069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0069
  • 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 8017-0069 available by request