C066-0449 Screening compound: methyl 2-[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-amido]benzoate

C066-0449 Screening compound: methyl 2-[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-amido]benzoate
C066-0449 Screening compound: methyl 2-[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-amido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-0449
methyl 2-[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-amido]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

C066-0449

Molecular Formula

C31H32N2O5 (C31 H32 N2 O5)

Compound Name

methyl 2-[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-amido]benzoate

IUPAC name

methyl 2-[2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1234-tetrahydroisoquinoline-4-amido]benzoate

SMILES

COC(c(cccc1)c1NC(C(C(c(cc1)ccc1OC)N1C2CCCCC2)c(cccc2)c2C1=O)=O)=O

InChI

InChI=1S/C31H32N2O5/c1-37-22-18-16-20(17-19-22)28-27(29(34)32-26-15-9-8-14-25(26)31(36)38-2)23-12-6-7-13-24(23)30(35)33(28)21-10-4-3-5-11-21/h6-9,12-19,21,27-28H,3-5,10-11H2,1-2H3,(H,32,34)

InChI Key

AXPYBVGXMSPZDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14714421

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.663

Distribution Coefficient, logD

5.223

Water Solubility, LogSw

-5.44

Polar Surface Area

65.984

Acid Dissociation Constant (pKa)

7.16

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.30

C066-0449 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C066-0449 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-0449?
Check Price and Availability of C066-0449, 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 C066-0449 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-0449
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-0449
  • 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 C066-0449 available by request