N106-0449 Screening compound: 4-{(1R,3aS,10aS,10bS)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl}-1-morpholino-1-butanone

N106-0449 Screening compound: 4-{(1R,3aS,10aS,10bS)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl}-1-morpholino-1-butanone
N106-0449 Screening compound: 4-{(1R,3aS,10aS,10bS)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl}-1-morpholino-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound N106-0449
4-{(1R,3aS,10aS,10bS)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl}-1-morpholino-1-butanone

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

N106-0449

Molecular Formula

C28H40ClN3O4 (C28 H40 ClN3 O4)

Compound Name

4-{(1R,3aS,10aS,10bS)-2-[2-(3-chloro-4-methoxyphenyl)acetyl]decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl}-1-morpholino-1-butanone

IUPAC name

4-[(5R6R9S13S)-7-[2-(3-chloro-4-methoxyphenyl)acetyl]-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]-1-(morpholin-4-yl)butan-1-one

SMILES

COc(ccc(CC(N(C[C@@H]1CCC2)[C@H](CCCC(N3CCOCC3)=O)[C@@H]3[C@H]1N2CCC3)=O)c1)c1Cl

InChI

InChI=1S/C28H40ClN3O4/c1-35-25-10-9-20(17-23(25)29)18-27(34)32-19-21-5-3-11-31-12-4-6-22(28(21)31)24(32)7-2-8-26(33)30-13-15-36-16-14-30/h9-10,17,21-22,24,28H,2-8,11-16,18-19H2,1H3/t21-,22-,24-,28-/m1/s1

InChI Key

XCMWPQZWBYKFIM-XABBOIKWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.1

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.184

Distribution Coefficient, logD

-0.394

Water Solubility, LogSw

-2.96

Polar Surface Area

50.325

Acid Dissociation Constant (pKa)

18.40

Base Dissociation Constant (pKb)

9.98

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

71.43

N106-0449 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CNS Targets (44014 compounds)

CORONAVIRUS Library (20774 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with N106-0449 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N106-0449?
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What is the minimum amount of N106-0449 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N106-0449
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N106-0449
  • 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 N106-0449 available by request