8018-9985 Screening compound: 8-[(2H-1,3-benzodioxol-5-yl)(piperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one

8018-9985 Screening compound: 8-[(2H-1,3-benzodioxol-5-yl)(piperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one
8018-9985 Screening compound: 8-[(2H-1,3-benzodioxol-5-yl)(piperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-9985
8-[(2H-1,3-benzodioxol-5-yl)(piperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-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

8018-9985

Molecular Formula

C27H25NO5 (C27 H25 NO5)

Compound Name

8-[(2H-1,3-benzodioxol-5-yl)(piperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one

IUPAC name

8-[(2H-13-benzodioxol-5-yl)(piperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-benzo[h]chromen-2-one

SMILES

CC(c(ccc(c1ccc2C(c(cc3)cc4c3OCO4)N3CCCCC3)c2O)c1O1)=CC1=O

InChI

InChI=1S/C27H25NO5/c1-16-13-24(29)33-27-18(16)6-7-19-20(27)8-9-21(26(19)30)25(28-11-3-2-4-12-28)17-5-10-22-23(14-17)32-15-31-22/h5-10,13-14,25,30H,2-4,11-12,15H2,1H3/t25-/m0/s1

InChI Key

YZBVOKVEKLNDKS-VWLOTQADSA-N

MDL Number (MFCD)

MFCD09063578

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.924

Distribution Coefficient, logD

5.047

Water Solubility, LogSw

-5.41

Polar Surface Area

55.407

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

8.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

8018-9985 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8018-9985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-9985?
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What is the minimum amount of 8018-9985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-9985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-9985
  • 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 8018-9985 available by request