C066-3111 Screening compound: N-(3-chlorophenyl)-8,9-dimethoxy-6-oxo-1H,2H,3H,4H,6H,11H,11aH-pyrido[1,2-b]isoquinoline-11-carboxamide

C066-3111 Screening compound: N-(3-chlorophenyl)-8,9-dimethoxy-6-oxo-1H,2H,3H,4H,6H,11H,11aH-pyrido[1,2-b]isoquinoline-11-carboxamide
C066-3111 Screening compound: N-(3-chlorophenyl)-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 C066-3111
N-(3-chlorophenyl)-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

C066-3111

Molecular Formula

C22H23ClN2O4 (C22 H23 ClN2 O4)

Compound Name

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

IUPAC name

(11R11aS)-N-(3-chlorophenyl)-89-dimethoxy-6-oxo-1H2H3H4H6H11H11aH-pyrido[12-b]isoquinoline-11-carboxamide

SMILES

COc(c(OC)c1)cc([C@@H]([C@@H]2N3CCCC2)C(Nc2cccc(Cl)c2)=O)c1C3=O

InChI

InChI=1S/C22H23ClN2O4/c1-28-18-11-15-16(12-19(18)29-2)22(27)25-9-4-3-8-17(25)20(15)21(26)24-14-7-5-6-13(23)10-14/h5-7,10-12,17,20H,3-4,8-9H2,1-2H3,(H,24,26)/t17-,20+/m1/s1

InChI Key

LNGZQPWWTDUPIT-XLIONFOSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.89

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.281

Distribution Coefficient, logD

3.278

Water Solubility, LogSw

-3.71

Polar Surface Area

54.746

Acid Dissociation Constant (pKa)

9.59

Base Dissociation Constant (pKb)

-1.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.40

C066-3111 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

KRAS-Targeted Library (16000 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)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C066-3111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-3111?
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What is the minimum amount of C066-3111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-3111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-3111
  • 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 C066-3111 available by request