N121-1039 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~-[(5-methyl-2-furyl)methyl]butanamide

N121-1039 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~-[(5-methyl-2-furyl)methyl]butanamide
N121-1039 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~-[(5-methyl-2-furyl)methyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-1039
4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-[(5-methyl-2-furyl)methyl]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

N121-1039

Molecular Formula

C27H36N4O3 (C27 H36 N4 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~-[(5-methyl-2-furyl)methyl]butanamide

IUPAC name

N-[(5-methylfuran-2-yl)methyl]-4-[(5R6R9S13S)-7-(pyridine-3-carbonyl)-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]butanamide

SMILES

Cc1ccc(CNC(CCC[C@H]([C@@H]2[C@H]([C@@H](CCC3)C4)N3CCC2)N4C(c2cnccc2)=O)=O)o1

InChI

InChI=1S/C27H36N4O3/c1-19-11-12-22(34-19)17-29-25(32)10-2-9-24-23-8-5-15-30-14-4-7-21(26(23)30)18-31(24)27(33)20-6-3-13-28-16-20/h3,6,11-13,16,21,23-24,26H,2,4-5,7-10,14-15,17-18H2,1H3,(H,29,32)/t21-,23-,24-,26-/m1/s1

InChI Key

WTWYGCWVNRUWIF-IGGXFAESSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.920

Distribution Coefficient, logD

-0.542

Water Solubility, LogSw

-1.94

Polar Surface Area

60.173

Acid Dissociation Constant (pKa)

12.83

Base Dissociation Constant (pKb)

9.86

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

59.26

N121-1039 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Structure:
  • Pool

References: we are preparing a list of scientific research reports with N121-1039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-1039?
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What is the minimum amount of N121-1039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-1039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-1039
  • 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 N121-1039 available by request