8016-5180 Screening compound: 2'-amino-5-fluoro-2,5'-dioxo-1'-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

8016-5180 Screening compound: 2'-amino-5-fluoro-2,5'-dioxo-1'-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile
8016-5180 Screening compound: 2'-amino-5-fluoro-2,5'-dioxo-1'-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-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 8016-5180
2'-amino-5-fluoro-2,5'-dioxo-1'-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-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

8016-5180

Molecular Formula

C22H19FN6O2S2 (C22 H19 FN6 O2 S2)

Compound Name

2'-amino-5-fluoro-2,5'-dioxo-1'-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

IUPAC name

2'-amino-5-fluoro-25'-dioxo-1'-[5-(propan-2-ylsulfanyl)-134-thiadiazol-2-yl]-125'6'7'8'-hexahydro-1'H-spiro[indole-34'-quinoline]-3'-carbonitrile

SMILES

CC(C)Sc1nnc(N(C(CCC2)=C(C3(c(cc(cc4)F)c4N4)C4=O)C2=O)C(N)=C3C#N)s1

InChI

InChI=1S/C22H19FN6O2S2/c1-10(2)32-21-28-27-20(33-21)29-15-4-3-5-16(30)17(15)22(13(9-24)18(29)25)12-8-11(23)6-7-14(12)26-19(22)31/h6-8,10H,3-5,25H2,1-2H3,(H,26,31)/t22-/m1/s1

InChI Key

DZSDGLVFWPKSGZ-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD05857013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.354

Distribution Coefficient, logD

3.351

Water Solubility, LogSw

-3.79

Polar Surface Area

100.300

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

-1.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

8016-5180 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 8016-5180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5180?
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What is the minimum amount of 8016-5180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5180
  • 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 8016-5180 available by request