8015-7136 Screening compound: 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

8015-7136 Screening compound: 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
8015-7136 Screening compound: 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-7136
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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

8015-7136

Molecular Formula

C28H23F3N6O3S2 (C28 H23 F3 N6 O3 S2)

Compound Name

2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-77-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-134-thiadiazol-2-yl]-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c2nnc(SCc3cc(C(F)(F)F)ccc3)s2)C(N)=C(C2c3cc([N+]([O-])=O)ccc3)C#N)=C2C1=O

InChI

InChI=1S/C28H23F3N6O3S2/c1-27(2)11-20-23(21(38)12-27)22(16-6-4-8-18(10-16)37(39)40)19(13-32)24(33)36(20)25-34-35-26(42-25)41-14-15-5-3-7-17(9-15)28(29,30)31/h3-10,22H,11-12,14,33H2,1-2H3/t22-/m0/s1

InChI Key

WDVUWTITULQMFJ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD05257871

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

612.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.486

Distribution Coefficient, logD

5.486

Water Solubility, LogSw

-5.63

Polar Surface Area

108.167

Acid Dissociation Constant (pKa)

16.38

Base Dissociation Constant (pKb)

-5.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

8015-7136 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8015-7136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-7136?
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What is the minimum amount of 8015-7136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-7136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-7136
  • 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 8015-7136 available by request