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ID: ALA1886710
Max Phase: Preclinical
Molecular Formula: C13H14N2O
Molecular Weight: 214.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc[n+]([O-])cc1CCc1ccccc1
Standard InChI: InChI=1S/C13H14N2O/c14-13-8-9-15(16)10-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7,14H2
Standard InChI Key: JROFIWITADGZHI-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 214.27 | Molecular Weight (Monoisotopic): 214.1106 | AlogP: 1.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.21 | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -0.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):