N121-0919 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-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 N121-0919
4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-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

N121-0919

Molecular Formula

C₃₃H₄₂N₄O₃ (C33 H42 N4 O3)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-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

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

SMILES

COc(cc1)cc2c1[nH]cc2CCNC(CCC[C@H]([C@@H]1[C@H]([C@@H](CCC2)C3)N2CCC1)N3C(c1ccccc1)=O)=O

InChI

InChI=1S/C33H42N4O3/c1-40-26-14-15-29-28(20-26)24(21-35-29)16-17-34-31(38)13-5-12-30-27-11-7-19-36-18-6-10-25(32(27)36)22-37(30)33(39)23-8-3-2-4-9-23/h2-4,8-9,14-15,20-21,25,27,30,32,35H,5-7,10-13,16-19,22H2,1H3,(H,34,38)/t25-,27-,30-,32-/m1/s1

InChI Key

RVWXAMJINHIQNE-WYPUFXDYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.72

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.195

Distribution Coefficient, logD

0.733

Water Solubility, LogSw

-3.43

Polar Surface Area

60.649

Acid Dissociation Constant (pK_a)

14.32

Base Dissociation Constant (pK_b)

9.86

Number of Chiral Centers

4.00

Percent sp³ carbon bonding

51.51

N121-0919 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

ACE2 Library (3043 compounds)

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

CORONAVIRUS Library (20774 compounds)

Natural-Product-Based Library (3730 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Regenerative Medicine Focused Library (23016 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
Antiviral
Infections
Immune system
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Structure:

Pool
Mimetics

Mechanism of action:

PPI modulators

Targets:

Phosphatases

References: we are preparing a list of scientific research reports with N121-0919 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-0919?
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What is the minimum amount of N121-0919 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for N121-0919
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for N121-0919

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 N121-0919 available by request