V004-4770 Screening compound: 2-(benzyloxy)-1-{6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one

V004-4770 Screening compound: 2-(benzyloxy)-1-{6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one
V004-4770 Screening compound: 2-(benzyloxy)-1-{6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-4770
2-(benzyloxy)-1-{6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-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

V004-4770

Molecular Formula

C27H26F3NO4 (C27 H26 F3 NO4)

Compound Name

2-(benzyloxy)-1-{6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one

IUPAC name

2-(benzyloxy)-1-{67-dimethoxy-1-[3-(trifluoromethyl)phenyl]-1234-tetrahydroisoquinolin-2-yl}ethan-1-one

SMILES

COc1cc(CCN(C2c3cccc(C(F)(F)F)c3)C(COCc3ccccc3)=O)c2cc1OC

InChI

InChI=1S/C27H26F3NO4/c1-33-23-14-19-11-12-31(25(32)17-35-16-18-7-4-3-5-8-18)26(22(19)15-24(23)34-2)20-9-6-10-21(13-20)27(28,29)30/h3-10,13-15,26H,11-12,16-17H2,1-2H3/t26-/m0/s1

InChI Key

MDTXFAQQLXNMMC-SANMLTNESA-N

MDL Number (MFCD)

MFCD19957571

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.963

Distribution Coefficient, logD

4.963

Water Solubility, LogSw

-4.82

Polar Surface Area

39.029

Acid Dissociation Constant (pKa)

19.58

Base Dissociation Constant (pKb)

-4.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

V004-4770 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer

References: we are preparing a list of scientific research reports with V004-4770 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-4770?
Check Price and Availability of V004-4770, 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 V004-4770 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-4770
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-4770
  • 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 V004-4770 available by request