N121-0694 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylmethyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-[2-(1H-1,3-benzimidazol-2-yl)ethyl]butanamide

N121-0694 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylmethyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-[2-(1H-1,3-benzimidazol-2-yl)ethyl]butanamide
N121-0694 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylmethyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-[2-(1H-1,3-benzimidazol-2-yl)ethyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-0694
4-[(1R,3aS,10aS,10bS)-2-(3-pyridylmethyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-[2-(1H-1,3-benzimidazol-2-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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

N121-0694

Molecular Formula

C30H40N6O (C30 H40 N6 O)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-(3-pyridylmethyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-[2-(1H-1,3-benzimidazol-2-yl)ethyl]butanamide

IUPAC name

N-[2-(1H-13-benzodiazol-2-yl)ethyl]-4-[(5R6R9S13S)-7-[(pyridin-3-yl)methyl]-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]butanamide

SMILES

O=C(CCC[C@H]1N(Cc2cnccc2)C[C@H](CCC2)[C@@H]3N2CCC[C@H]13)NCCc1nc(cccc2)c2[nH]1

InChI

InChI=1S/C30H40N6O/c37-29(32-16-14-28-33-25-10-1-2-11-26(25)34-28)13-3-12-27-24-9-6-18-35-17-5-8-23(30(24)35)21-36(27)20-22-7-4-15-31-19-22/h1-2,4,7,10-11,15,19,23-24,27,30H,3,5-6,8-9,12-14,16-18,20-21H2,(H,32,37)(H,33,34)/t23-,24-,27-,30-/m1/s1

InChI Key

KBTJBDXHGSEIBG-PUPFEQFDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.69

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.793

Distribution Coefficient, logD

0.583

Water Solubility, LogSw

-1.74

Polar Surface Area

60.284

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

8.58

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

56.67

N121-0694 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with N121-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-0694?
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What is the minimum amount of N121-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-0694
  • 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 N121-0694 available by request