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ID: ALA2153701
Max Phase: Preclinical
Molecular Formula: C16H15N3O3
Molecular Weight: 297.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(OCCc2ccccc2)c2cc([N+](=O)[O-])ccc21
Standard InChI: InChI=1S/C16H15N3O3/c1-18-15-8-7-13(19(20)21)11-14(15)16(17-18)22-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
Standard InChI Key: MPUIKYDSLAKMGW-UHFFFAOYSA-N
Associated Targets(Human)
Cannabinoid CB1 receptor 20913 Activities
Cannabinoid CB2 receptor 16942 Activities
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Associated Targets(non-human)
J774 3120 Activities
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Trypanosoma cruzi 99888 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 297.31 | Molecular Weight (Monoisotopic): 297.1113 | AlogP: 3.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -1.45 |
References
| 1. Vega MC, Rolón M, Montero-Torres A, Fonseca-Berzal C, Escario JA, Gómez-Barrio A, Gálvez J, Marrero-Ponce Y, Arán VJ.. (2012) Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug., 58 [PMID:23124218] [10.1016/j.ejmech.2012.10.009] |
| 2. González-Naranjo P,Pérez C,Girón R,Sánchez-Robles EM,Martín-Fontelles MI,Carrillo-López N,Martín-Vírgala J,Naves M,Campillo NE,Páez JA. (2020) New cannabinoid receptor antagonists as pharmacological tool., 28 (19): [PMID:32912440] [10.1016/j.bmc.2020.115672] |
Source
Source(1):