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ID: ALA1572258
Max Phase: Preclinical
Molecular Formula: C19H24Cl2N2O
Molecular Weight: 367.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(C=C(Cl)Cl)C1C(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C19H24Cl2N2O/c1-19(2)15(12-16(20)21)17(19)18(24)23-10-8-22(9-11-23)13-14-6-4-3-5-7-14/h3-7,12,15,17H,8-11,13H2,1-2H3
Standard InChI Key: JSUMINOYTNFNDX-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Mu opioid receptor 19785 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Dopamine D3 receptor 14368 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Serotonin 2a (5-HT2a) receptor 280 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: 367.32 | Molecular Weight (Monoisotopic): 366.1266 | AlogP: 3.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.93 | CX LogP: 3.54 | CX LogD: 3.41 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):