C066-2789 Screening compound: N-(5-chloro-2-methoxyphenyl)-8,9-dimethoxy-6-oxo-1H,2H,3H,4H,6H,11H,11aH-pyrido[1,2-b]isoquinoline-11-carboxamide

C066-2789 Screening compound: N-(5-chloro-2-methoxyphenyl)-8,9-dimethoxy-6-oxo-1H,2H,3H,4H,6H,11H,11aH-pyrido[1,2-b]isoquinoline-11-carboxamide
C066-2789 Screening compound: N-(5-chloro-2-methoxyphenyl)-8,9-dimethoxy-6-oxo-1H,2H,3H,4H,6H,11H,11aH-pyrido[1,2-b]isoquinoline-11-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-2789
N-(5-chloro-2-methoxyphenyl)-8,9-dimethoxy-6-oxo-1H,2H,3H,4H,6H,11H,11aH-pyrido[1,2-b]isoquinoline-11-carboxamide

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

C066-2789

Molecular Formula

C23H25ClN2O5 (C23 H25 ClN2 O5)

Compound Name

N-(5-chloro-2-methoxyphenyl)-8,9-dimethoxy-6-oxo-1H,2H,3H,4H,6H,11H,11aH-pyrido[1,2-b]isoquinoline-11-carboxamide

IUPAC name

(11R11aS)-N-(5-chloro-2-methoxyphenyl)-89-dimethoxy-6-oxo-1H2H3H4H6H11H11aH-pyrido[12-b]isoquinoline-11-carboxamide

SMILES

COc(ccc(Cl)c1)c1NC([C@H]([C@@H]1N2CCCC1)c(cc(c(OC)c1)OC)c1C2=O)=O

InChI

InChI=1S/C23H25ClN2O5/c1-29-18-8-7-13(24)10-16(18)25-22(27)21-14-11-19(30-2)20(31-3)12-15(14)23(28)26-9-5-4-6-17(21)26/h7-8,10-12,17,21H,4-6,9H2,1-3H3,(H,25,27)/t17-,21+/m1/s1

InChI Key

IBOCSJGUSYRSNW-UTKZUKDTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.91

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.079

Distribution Coefficient, logD

3.007

Water Solubility, LogSw

-3.56

Polar Surface Area

61.679

Acid Dissociation Constant (pKa)

8.15

Base Dissociation Constant (pKb)

-0.89

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.10

C066-2789 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C066-2789 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-2789?
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What is the minimum amount of C066-2789 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-2789
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-2789
  • 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 C066-2789 available by request