N121-1031 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-(4-benzylpiperazino)-1-butanone

N121-1031 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-(4-benzylpiperazino)-1-butanone
N121-1031 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-(4-benzylpiperazino)-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-1031
4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-(4-benzylpiperazino)-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

N121-1031

Molecular Formula

C32H43N5O2 (C32 H43 N5 O2)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-(4-benzylpiperazino)-1-butanone

IUPAC name

1-(4-benzylpiperazin-1-yl)-4-[(5R6R9S13S)-7-(pyridine-3-carbonyl)-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]butan-1-one

SMILES

O=C(CCC[C@H]([C@@H]1[C@H]([C@@H](CCC2)C3)N2CCC1)N3C(c1cnccc1)=O)N1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C32H43N5O2/c38-30(35-20-18-34(19-21-35)23-25-8-2-1-3-9-25)14-4-13-29-28-12-7-17-36-16-6-11-27(31(28)36)24-37(29)32(39)26-10-5-15-33-22-26/h1-3,5,8-10,15,22,27-29,31H,4,6-7,11-14,16-21,23-24H2/t27-,28-,29-,31-/m1/s1

InChI Key

SKLDUKWFHQTWPR-BUVRPPHQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.73

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

1.884

Distribution Coefficient, logD

-0.577

Water Solubility, LogSw

-1.71

Polar Surface Area

48.372

Acid Dissociation Constant (pKa)

24.47

Base Dissociation Constant (pKb)

9.86

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

59.38

N121-1031 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with N121-1031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-1031?
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What is the minimum amount of N121-1031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-1031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-1031
  • 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 N121-1031 available by request