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ID: ALA1581582
Max Phase: Preclinical
Molecular Formula: C23H29N3O2
Molecular Weight: 379.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1C
Standard InChI: InChI=1S/C23H29N3O2/c1-4-26(5-2)14-13-24-23(27)22-17(3)20-15-19(11-12-21(20)25-22)28-16-18-9-7-6-8-10-18/h6-12,15,25H,4-5,13-14,16H2,1-3H3,(H,24,27)
Standard InChI Key: KAIBCJOELXAENF-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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CAAX prenyl protease 2 349 Activities
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CAAX prenyl protease 1 95 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 379.50 | Molecular Weight (Monoisotopic): 379.2260 | AlogP: 4.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 57.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.04 | CX LogP: 3.88 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):