N121-1054 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~-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide

Chemical Structure Depiction of ChemDiv screening compound N121-1054
4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-[2-(5-methoxy-1H-indol-3-yl)ethyl]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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

N121-1054

Molecular Formula

C₃₂H₄₁N₅O₃ (C32 H41 N5 O3)

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~-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide

IUPAC name

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[(5R6R9S13S)-7-(pyridine-3-carbonyl)-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]butanamide

SMILES

COc(cc1)cc2c1[nH]cc2CCNC(CCC[C@H]([C@@H]1[C@H]([C@@H](CCC2)C3)N2CCC1)N3C(c1cnccc1)=O)=O

InChI

InChI=1S/C32H41N5O3/c1-40-25-11-12-28-27(18-25)22(20-35-28)13-15-34-30(38)10-2-9-29-26-8-5-17-36-16-4-7-24(31(26)36)21-37(29)32(39)23-6-3-14-33-19-23/h3,6,11-12,14,18-20,24,26,29,31,35H,2,4-5,7-10,13,15-17,21H2,1H3,(H,34,38)/t24-,26-,29-,31-/m1/s1

InChI Key

GRXNJWKGUWFCST-OCPJJFGMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.71

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

2.008

Distribution Coefficient, logD

-0.454

Water Solubility, LogSw

-2.32

Polar Surface Area

70.167

Acid Dissociation Constant (pK_a)

14.32

Base Dissociation Constant (pK_b)

9.86

Number of Chiral Centers

4.00

Percent sp³ carbon bonding

53.13

N121-1054 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

GABA Library (7115 compounds)

Natural-Product-Based Library (3730 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Eye
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Targets:

GPCR
Ion Channels
Phosphatases

Mechanism of action:

Receptor's ligands
PPI modulators

Structure:

Pool
Mimetics

References: we are preparing a list of scientific research reports with N121-1054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-1054?
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What is the minimum amount of N121-1054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for N121-1054
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for N121-1054

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 N121-1054 available by request