6114-0463 Screening compound: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one

6114-0463 Screening compound: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one
6114-0463 Screening compound: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6114-0463
7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one

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

6114-0463

Molecular Formula

C19H11F3N2O4S (C19 H11 F3 N2 O4 S)

Compound Name

7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one

IUPAC name

11-(23-dihydro-14-benzodioxin-6-yl)-6-hydroxy-13-(trifluoromethyl)-8-thia-310-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)51012-pentaen-4-one

SMILES

OC(c(sc1nc(-c(cc2)cc3c2OCCO3)cc(C(F)(F)F)c11)c1N1)=CC1=O

InChI

InChI=1S/C19H11F3N2O4S/c20-19(21,22)9-6-10(8-1-2-12-13(5-8)28-4-3-27-12)23-18-15(9)16-17(29-18)11(25)7-14(26)24-16/h1-2,5-7H,3-4H2,(H2,24,25,26)

InChI Key

OQWILSGBGYEYES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03828478

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.132

Distribution Coefficient, logD

-2.163

Water Solubility, LogSw

-3.68

Polar Surface Area

63.924

Acid Dissociation Constant (pKa)

2.73

Base Dissociation Constant (pKb)

3.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.79

6114-0463 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6114-0463 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6114-0463?
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What is the minimum amount of 6114-0463 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6114-0463
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6114-0463
  • 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 6114-0463 available by request