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ID: ALA1275655
Max Phase: Preclinical
Molecular Formula: C36H39N3O6
Molecular Weight: 609.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3
Standard InChI Key: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Beta-glucocerebrosidase 14647 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Geminin 128009 Activities
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ATP-binding cassette sub-family G member 2 4927 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Peripheral myelin protein 22 1279 Activities
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Potassium channel subfamily K member 2 9 Activities
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SARS-CoV-2 38078 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: 609.72 | Molecular Weight (Monoisotopic): 609.2839 | AlogP: 6.02 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.01 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.59 | CX LogP: 5.60 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.13 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Vivier D, Bennis K, Lesage F, Ducki S.. (2016) Perspectives on the Two-Pore Domain Potassium Channel TREK-1 (TWIK-Related K(+) Channel 1). A Novel Therapeutic Target?, 59 (11): [PMID:26588045] [10.1021/acs.jmedchem.5b00671] |
| 5. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
| 6. Zattoni IF, Delabio LC, Dutra JP, Kita DH, Scheiffer G, Hembecker M, Pereira GDS, Moure VR, Valdameri G.. (2022) Targeting breast cancer resistance protein (BCRP/ABCG2): Functional inhibitors and expression modulators., 237 [PMID:35483322] [10.1016/j.ejmech.2022.114346] |
Source
Source(3):