8015-8104 Screening compound: 2-amino-1-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

8015-8104 Screening compound: 2-amino-1-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
8015-8104 Screening compound: 2-amino-1-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-8104
2-amino-1-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-oxo-4-(pyridin-3-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

8015-8104

Molecular Formula

C25H22N6OS2 (C25 H22 N6 OS2)

Compound Name

2-amino-1-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-amino-1-(5-{[(4-methylphenyl)methyl]sulfanyl}-134-thiadiazol-2-yl)-5-oxo-4-(pyridin-3-yl)-145678-hexahydroquinoline-3-carbonitrile

SMILES

Cc1ccc(CSc2nnc(N(C(CCC3)=C(C4c5cnccc5)C3=O)C(N)=C4C#N)s2)cc1

InChI

InChI=1S/C25H22N6OS2/c1-15-7-9-16(10-8-15)14-33-25-30-29-24(34-25)31-19-5-2-6-20(32)22(19)21(18(12-26)23(31)27)17-4-3-11-28-13-17/h3-4,7-11,13,21H,2,5-6,14,27H2,1H3/t21-/m0/s1

InChI Key

XXRJMEXGVJNHHP-NRFANRHFSA-N

MDL Number (MFCD)

MFCD05258547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.306

Distribution Coefficient, logD

3.306

Water Solubility, LogSw

-3.36

Polar Surface Area

84.303

Acid Dissociation Constant (pKa)

16.50

Base Dissociation Constant (pKb)

3.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

8015-8104 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 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 8015-8104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-8104?
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What is the minimum amount of 8015-8104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-8104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-8104
  • 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 8015-8104 available by request