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ID: ALA3392053
Max Phase: Preclinical
Molecular Formula: C14H15NO2
Molecular Weight: 229.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)=C1C(=O)CC(c2ccccc2)CC1=O
Standard InChI: InChI=1S/C14H15NO2/c1-9(15)14-12(16)7-11(8-13(14)17)10-5-3-2-4-6-10/h2-6,11H,7-8,15H2,1H3/b14-9-
Standard InChI Key: IECUDFYLQIEBNH-ZROIWOOFSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 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: 229.28 | Molecular Weight (Monoisotopic): 229.1103 | AlogP: 1.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: 0.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):