C499-1055 Screening compound: 8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-1055 Screening compound: 8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-1055 Screening compound: 8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C499-1055
8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-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

C499-1055

Molecular Formula

C26H23N3O2S (C26 H23 N3 O2 S)

Compound Name

8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

IUPAC name

8-(2-methoxynaphthalen-1-yl)-3-(3-methylphenyl)-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazine-9-carbonitrile

SMILES

Cc1cccc(N(CN2C(CC3c(c4ccccc4cc4)c4OC)=O)CSC2=C3C#N)c1

InChI

InChI=1S/C26H23N3O2S/c1-17-6-5-8-19(12-17)28-15-29-24(30)13-21(22(14-27)26(29)32-16-28)25-20-9-4-3-7-18(20)10-11-23(25)31-2/h3-12,21H,13,15-16H2,1-2H3/t21-/m0/s1

InChI Key

OUMIJLHBKAVRCQ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD10087708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.540

Distribution Coefficient, logD

5.540

Water Solubility, LogSw

-6.68

Polar Surface Area

45.133

Acid Dissociation Constant (pKa)

18.55

Base Dissociation Constant (pKb)

-0.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

C499-1055 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C499-1055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C499-1055?
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What is the minimum amount of C499-1055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-1055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-1055
  • 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 C499-1055 available by request