Y040-2698 Screening compound: 3-{[1-(4a-hydroxy-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Y040-2698 Screening compound: 3-{[1-(4a-hydroxy-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
Y040-2698 Screening compound: 3-{[1-(4a-hydroxy-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-2698
3-{[1-(4a-hydroxy-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-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

Y040-2698

Molecular Formula

C25H31NO5 (C25 H31 NO5)

Compound Name

3-{[1-(4a-hydroxy-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

IUPAC name

3-{[1-(4a-hydroxy-decahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy}-6H7H8H9H10H-cyclohexa[c]chromen-6-one

SMILES

CC(C(N(CC1)CC(CCCC2)C12O)=O)Oc(cc1)cc(O2)c1C(CCCC1)=C1C2=O

InChI

InChI=1S/C25H31NO5/c1-16(23(27)26-13-12-25(29)11-5-4-6-17(25)15-26)30-18-9-10-20-19-7-2-3-8-21(19)24(28)31-22(20)14-18/h9-10,14,16-17,29H,2-8,11-13,15H2,1H3

InChI Key

VQJMILKSUUHGTB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10040771

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.657

Distribution Coefficient, logD

3.657

Water Solubility, LogSw

-3.90

Polar Surface Area

59.390

Acid Dissociation Constant (pKa)

16.32

Base Dissociation Constant (pKb)

5.30

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

60.00

Y040-2698 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

New Agro Library (44492 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
Agro:
  • Agro

References: we are preparing a list of scientific research reports with Y040-2698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-2698?
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What is the minimum amount of Y040-2698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-2698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-2698
  • 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 Y040-2698 available by request