8016-9457 Screening compound: N-benzyl-N-(2,2-dimethyl-5-morpholino-1,4-dihydro-2H-thiopyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-8-yl)amine

8016-9457 Screening compound: N-benzyl-N-(2,2-dimethyl-5-morpholino-1,4-dihydro-2H-thiopyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-8-yl)amine
8016-9457 Screening compound: N-benzyl-N-(2,2-dimethyl-5-morpholino-1,4-dihydro-2H-thiopyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-8-yl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9457
N-benzyl-N-(2,2-dimethyl-5-morpholino-1,4-dihydro-2H-thiopyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-8-yl)amine

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

8016-9457

Molecular Formula

C24H26N6OS2 (C24 H26 N6 OS2)

Compound Name

N-benzyl-N-(2,2-dimethyl-5-morpholino-1,4-dihydro-2H-thiopyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazin-8-yl)amine

IUPAC name

N-benzyl-44-dimethyl-8-(morpholin-4-yl)-511-dithia-9141516-tetraazatetracyclo[8.7.0.0^{27}.0^{1217}]heptadeca-1(10)2(7)812(17)1315-hexaen-13-amine

SMILES

CC(C)(C1)SCc(c(N2CCOCC2)n2)c1c1c2sc2c(NCc3ccccc3)nnnc12

InChI

InChI=1S/C24H26N6OS2/c1-24(2)12-16-17(14-32-24)22(30-8-10-31-11-9-30)26-23-18(16)19-20(33-23)21(28-29-27-19)25-13-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,25,27,28)

InChI Key

QUWBXPGIVTVQAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03007825

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.888

Distribution Coefficient, logD

4.888

Water Solubility, LogSw

-4.89

Polar Surface Area

67.418

Acid Dissociation Constant (pKa)

16.28

Base Dissociation Constant (pKb)

4.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

8016-9457 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

C-Met Library (15277 compounds)

CNS Targets (44014 compounds)

GPCR Targeted Library (31838 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8016-9457 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9457
  • 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 8016-9457 available by request