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1-(4-(7-nitro-3,4-dihydroisoquinolin-2(1H)-yl)butyl)-3,4-dihydroquinolin-2(1H)-one ID: ALA4463741
PubChem CID: 155530288
Max Phase: Preclinical
Molecular Formula: C22H25N3O3
Molecular Weight: 379.46
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C1CCc2ccccc2N1CCCCN1CCc2ccc([N+](=O)[O-])cc2C1
Standard InChI: InChI=1S/C22H25N3O3/c26-22-10-8-18-5-1-2-6-21(18)24(22)13-4-3-12-23-14-11-17-7-9-20(25(27)28)15-19(17)16-23/h1-2,5-7,9,15H,3-4,8,10-14,16H2
Standard InChI Key: VFSNXWBYCDPCHP-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
13.8556 -27.8380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5609 -27.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2726 -27.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9762 -27.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6880 -27.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3916 -27.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1007 -27.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0867 -26.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3790 -26.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1463 -27.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4431 -27.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4471 -28.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1403 -26.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8698 -28.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1614 -29.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1658 -29.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8777 -30.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5867 -29.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5789 -29.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7981 -26.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8011 -27.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5112 -27.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2188 -27.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2118 -26.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5011 -26.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9305 -27.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6355 -27.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9359 -28.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 9 1 0
7 21 1 0
20 8 1 0
8 9 1 0
1 10 1 0
1 14 1 0
10 11 1 0
11 12 1 0
12 15 1 0
10 13 2 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 20 1 0
26 27 2 0
26 28 1 0
23 26 1 0
M CHG 2 26 1 28 -1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 379.46Molecular Weight (Monoisotopic): 379.1896AlogP: 3.71#Rotatable Bonds: 6Polar Surface Area: 66.69Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.59CX LogP: 3.68CX LogD: 3.28Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.44Np Likeness Score: -1.36
References 1. Zampieri D, Fortuna S, Calabretti A, Romano M, Menegazzi R, Schepmann D, Wünsch B, Collina S, Zanon D, Mamolo MG.. (2019) Discovery of new potent dual sigma receptor/GluN2b ligands with antioxidant property as neuroprotective agents., 180 [PMID:31319263 ] [10.1016/j.ejmech.2019.07.012 ]