N121-0594 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)butanamide

N121-0594 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)butanamide
N121-0594 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-0594
4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)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

N121-0594

Molecular Formula

C26H39N3O3S (C26 H39 N3 O3 S)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)butanamide

IUPAC name

4-[(5R6R9S13S)-7-benzyl-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]-N-(11-dioxo-1lambda6-thiolan-3-yl)butanamide

SMILES

O=C(CCC[C@H]1N(Cc2ccccc2)C[C@H](CCC2)[C@@H]3N2CCC[C@H]13)NC(CC1)CS1(=O)=O

InChI

InChI=1S/C26H39N3O3S/c30-25(27-22-13-16-33(31,32)19-22)12-4-11-24-23-10-6-15-28-14-5-9-21(26(23)28)18-29(24)17-20-7-2-1-3-8-20/h1-3,7-8,21-24,26H,4-6,9-19H2,(H,27,30)/t21-,22?,23-,24-,26-/m1/s1

InChI Key

ZMXDHJRIHCPSMQ-ZJOPUVHLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.156

Distribution Coefficient, logD

-0.054

Water Solubility, LogSw

-2.32

Polar Surface Area

58.805

Acid Dissociation Constant (pKa)

15.74

Base Dissociation Constant (pKb)

8.58

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

73.08

N121-0594 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with N121-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-0594?
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What is the minimum amount of N121-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-0594
  • 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 N121-0594 available by request