6644-0431 Screening compound: [2-(4-methylbenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl](4-methylphenyl)methanone

6644-0431 Screening compound: [2-(4-methylbenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl](4-methylphenyl)methanone
6644-0431 Screening compound: [2-(4-methylbenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl](4-methylphenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 6644-0431
[2-(4-methylbenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl](4-methylphenyl)methanone

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

6644-0431

Molecular Formula

C27H23NO2S (C27 H23 NO2 S)

Compound Name

[2-(4-methylbenzoyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl](4-methylphenyl)methanone

IUPAC name

1012-bis(4-methylbenzoyl)-8-thia-1-azatricyclo[7.4.0.0^{27}]trideca-2469-tetraene

SMILES

Cc(cc1)ccc1C(C(C1)CN(c(cccc2)c2S2)C2=C1C(c1ccc(C)cc1)=O)=O

InChI

InChI=1S/C27H23NO2S/c1-17-7-11-19(12-8-17)25(29)21-15-22(26(30)20-13-9-18(2)10-14-20)27-28(16-21)23-5-3-4-6-24(23)31-27/h3-14,21H,15-16H2,1-2H3/t21-/m1/s1

InChI Key

WNIMNXOYTCWXFQ-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD04552513

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.599

Distribution Coefficient, logD

6.599

Water Solubility, LogSw

-5.69

Polar Surface Area

29.902

Acid Dissociation Constant (pKa)

19.27

Base Dissociation Constant (pKb)

0.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

6644-0431 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 6644-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6644-0431?
Check Price and Availability of 6644-0431, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6644-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6644-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6644-0431
  • 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 6644-0431 available by request