N121-0953 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-[4-(1-methyl-4-piperidyl)piperazino]-1-butanone
Chemical Structure Depiction of ChemDiv screening compound N121-0953
4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-[4-(1-methyl-4-piperidyl)piperazino]-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
N121-0953
Molecular Formula
C32H49N5O2 (C32 H49 N5 O2)
Compound Name
4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-[4-(1-methyl-4-piperidyl)piperazino]-1-butanone
IUPAC name
4-[(5R6R9S13S)-7-benzoyl-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one
SMILES
CN(CC1)CCC1N(CC1)CCN1C(CCC[C@H]([C@@H]1[C@H]([C@@H](CCC2)C3)N2CCC1)N3C(c1ccccc1)=O)=O
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
535.77
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
8.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
1.807
Distribution Coefficient, logD
-0.655
Water Solubility, LogSw
-1.99
Polar Surface Area
41.884
Acid Dissociation Constant (pKa)
24.47
Base Dissociation Constant (pKb)
9.86
Number of Chiral Centers
4.00
Percent sp3 carbon bonding
75.00
N121-0953 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
- Pool
References: we are preparing a list of scientific research reports with N121-0953 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)