8016-5177 Screening compound: 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-1-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

8016-5177 Screening compound: 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-1-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
8016-5177 Screening compound: 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-1-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5177
2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-1-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-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

8016-5177

Molecular Formula

C22H21N5O3S2 (C22 H21 N5 O3 S2)

Compound Name

2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-1-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-amino-4-(2H-13-benzodioxol-5-yl)-5-oxo-1-[5-(propan-2-ylsulfanyl)-134-thiadiazol-2-yl]-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)Sc1nnc(N(C(CCC2)=C(C3c(cc4)cc5c4OCO5)C2=O)C(N)=C3C#N)s1

InChI

InChI=1S/C22H21N5O3S2/c1-11(2)31-22-26-25-21(32-22)27-14-4-3-5-15(28)19(14)18(13(9-23)20(27)24)12-6-7-16-17(8-12)30-10-29-16/h6-8,11,18H,3-5,10,24H2,1-2H3/t18-/m0/s1

InChI Key

GJQMJECSQMSCTH-SFHVURJKSA-N

MDL Number (MFCD)

MFCD05857010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.620

Distribution Coefficient, logD

3.620

Water Solubility, LogSw

-3.98

Polar Surface Area

92.172

Acid Dissociation Constant (pKa)

16.38

Base Dissociation Constant (pKb)

-5.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

8016-5177 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

C-Met Library (15277 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

References: we are preparing a list of scientific research reports with 8016-5177 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5177?
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What is the minimum amount of 8016-5177 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5177
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5177
  • 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 8016-5177 available by request