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ID: ALA1350529
Max Phase: Preclinical
Molecular Formula: C15H20N2O
Molecular Weight: 244.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2ccccc2n1CCNC(=O)C(C)C
Standard InChI: InChI=1S/C15H20N2O/c1-11(2)15(18)16-8-9-17-12(3)10-13-6-4-5-7-14(13)17/h4-7,10-11H,8-9H2,1-3H3,(H,16,18)
Standard InChI Key: IQUZNPSLIKHYMV-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Botulinum neurotoxin type A 238 Activities
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Anthrax lethal factor 7585 Activities
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Botulinum neurotoxin type F 132 Activities
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Protein skinhead-1 1832 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: 244.34 | Molecular Weight (Monoisotopic): 244.1576 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -1.61 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):