N121-1045 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(3,5-difluorobenzyl)butanamide

N121-1045 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(3,5-difluorobenzyl)butanamide
N121-1045 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(3,5-difluorobenzyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-1045
4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(3,5-difluorobenzyl)butanamide

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

N121-1045

Molecular Formula

C28H34F2N4O2 (C28 H34 F2 N4 O2)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(3,5-difluorobenzyl)butanamide

IUPAC name

N-[(35-difluorophenyl)methyl]-4-[(5R6R9S13S)-7-(pyridine-3-carbonyl)-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]butanamide

SMILES

O=C(CCC[C@H]([C@@H]1[C@H]([C@@H](CCC2)C3)N2CCC1)N3C(c1cnccc1)=O)NCc1cc(F)cc(F)c1

InChI

InChI=1S/C28H34F2N4O2/c29-22-13-19(14-23(30)15-22)16-32-26(35)9-1-8-25-24-7-4-12-33-11-3-6-21(27(24)33)18-34(25)28(36)20-5-2-10-31-17-20/h2,5,10,13-15,17,21,24-25,27H,1,3-4,6-9,11-12,16,18H2,(H,32,35)/t21-,24-,25-,27-/m1/s1

InChI Key

YHJCAMSUUBQKHF-VBCUVWSKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.396

Distribution Coefficient, logD

-0.066

Water Solubility, LogSw

-2.44

Polar Surface Area

52.910

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

9.86

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

53.57

N121-1045 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Structure:
  • Pool

References: we are preparing a list of scientific research reports with N121-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-1045?
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What is the minimum amount of N121-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-1045
  • 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 N121-1045 available by request