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ID: ALA1388040
Max Phase: Preclinical
Molecular Formula: C23H31FN2O2
Molecular Weight: 386.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCCCCOc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C23H31FN2O2/c1-27-23-9-5-4-8-22(23)26-17-15-25(16-18-26)14-6-2-3-7-19-28-21-12-10-20(24)11-13-21/h4-5,8-13H,2-3,6-7,14-19H2,1H3
Standard InChI Key: GTWFZIQZWKDHQG-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Microtubule-associated protein tau 95507 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 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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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Plasmodium falciparum 966862 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: 386.51 | Molecular Weight (Monoisotopic): 386.2370 | AlogP: 4.60 | #Rotatable Bonds: 10 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 5.02 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):