L678-0113 Screening compound: ethyl 3-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

L678-0113 Screening compound: ethyl 3-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate
L678-0113 Screening compound: ethyl 3-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound L678-0113
ethyl 3-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

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

L678-0113

Molecular Formula

C28H28N2O5 (C28 H28 N2 O5)

Compound Name

ethyl 3-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

IUPAC name

ethyl 3-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-3-methyl-1-oxo-1234-tetrahydroisoquinolin-2-yl)benzoate

SMILES

CCOC(c1cccc(N(C(C)(Cc2c3cccc2)C(NCc(cc2)ccc2OC)=O)C3=O)c1)=O

InChI

InChI=1S/C28H28N2O5/c1-4-35-26(32)20-9-7-10-22(16-20)30-25(31)24-11-6-5-8-21(24)17-28(30,2)27(33)29-18-19-12-14-23(34-3)15-13-19/h5-16H,4,17-18H2,1-3H3,(H,29,33)/t28-/m0/s1

InChI Key

QTQSNOWLEHXWQV-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD27468713

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.589

Distribution Coefficient, logD

4.589

Water Solubility, LogSw

-4.45

Polar Surface Area

68.032

Acid Dissociation Constant (pKa)

13.12

Base Dissociation Constant (pKb)

-2.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

L678-0113 in Drug Discovery

Included in Screening Libraries

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

Cyclic Ugi PPI Library (9586 compounds)

KRAS-Targeted Library (16000 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with L678-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L678-0113?
Check Price and Availability of L678-0113, 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 L678-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L678-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L678-0113
  • 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 L678-0113 available by request