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ID: ALA1393451
Max Phase: Preclinical
Molecular Formula: C27H26N2O3
Molecular Weight: 426.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccccc1
Standard InChI: InChI=1S/C27H26N2O3/c30-26(29-16-7-11-21-10-4-5-13-24(21)29)19-32-25-14-6-12-23-22(25)15-17-28(27(23)31)18-20-8-2-1-3-9-20/h1-6,8-10,12-14H,7,11,15-19H2
Standard InChI Key: SUFDVSLAEGBRCU-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Pyruvate kinase isozymes M1/M2 14841 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 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: 426.52 | Molecular Weight (Monoisotopic): 426.1943 | AlogP: 4.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.66 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):