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ID: ALA1601461
Max Phase: Preclinical
Molecular Formula: C15H15N3
Molecular Weight: 237.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CN2CCN=C2c2cccnc2)cc1
Standard InChI: InChI=1S/C15H15N3/c1-2-5-13(6-3-1)12-18-10-9-17-15(18)14-7-4-8-16-11-14/h1-8,11H,9-10,12H2
Standard InChI Key: QCDNOTFCTZQPCL-UHFFFAOYSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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Cytochrome P450 2A6 2861 Activities
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Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Tetranychus urticae 2600 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: 237.31 | Molecular Weight (Monoisotopic): 237.1266 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.28 | CX LogP: 1.99 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
| 2. KAGABU S, SAKOU M, IWAYA K, KIRIYAMA K. (2001) Synthesis and Acaricidal Activity of 1-Arylmethyl-2-arylimidazolidines, 26 (4): [10.1584/jpestics.26.393] |
| 3. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
| 4. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
Source
Source(4):