8017-6900 Screening compound: 7',7'-dimethyl-2,5'-dioxo-1'-phenyl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

8017-6900 Screening compound: 7',7'-dimethyl-2,5'-dioxo-1'-phenyl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile
8017-6900 Screening compound: 7',7'-dimethyl-2,5'-dioxo-1'-phenyl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6900
7',7'-dimethyl-2,5'-dioxo-1'-phenyl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-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

8017-6900

Molecular Formula

C29H24N4O2 (C29 H24 N4 O2)

Compound Name

7',7'-dimethyl-2,5'-dioxo-1'-phenyl-2'-(1H-pyrrol-1-yl)-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

IUPAC name

7'7'-dimethyl-25'-dioxo-1'-phenyl-2'-(1H-pyrrol-1-yl)-125'6'7'8'-hexahydro-1'H-spiro[indole-34'-quinoline]-3'-carbonitrile

SMILES

CC(C)(C1)CC(N(c2ccccc2)C(n2cccc2)=C(C2(c(cccc3)c3N3)C3=O)C#N)=C2C1=O

InChI

InChI=1S/C29H24N4O2/c1-28(2)16-23-25(24(34)17-28)29(20-12-6-7-13-22(20)31-27(29)35)21(18-30)26(32-14-8-9-15-32)33(23)19-10-4-3-5-11-19/h3-15H,16-17H2,1-2H3,(H,31,35)/t29-/m1/s1

InChI Key

BLETWQRUKCGQJS-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD06617432

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.580

Distribution Coefficient, logD

4.580

Water Solubility, LogSw

-4.47

Polar Surface Area

61.797

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.69

8017-6900 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8017-6900 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6900?
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What is the minimum amount of 8017-6900 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6900
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6900
  • 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 8017-6900 available by request