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ID: ALA2144242
Max Phase: Preclinical
Molecular Formula: C27H31NO4
Molecular Weight: 433.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
Standard InChI: InChI=1S/C27H31NO4/c1-4-32-26(30)27-16-18-14-17(2)10-12-21(18)24(27)28(19-8-6-5-7-9-19)25(29)22-15-20(31-3)11-13-23(22)27/h10-15,19,24H,4-9,16H2,1-3H3/t24-,27+/m1/s1
Standard InChI Key: YEVHELZKHHPYFG-SQHAQQRYSA-N
Associated Targets(Human)
Photoreceptor-specific nuclear receptor 502 Activities
Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Fatty acid synthase 3390 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 Activities
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Beta Lactamase 819 Activities
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Aberrant vpr protein 14595 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: 433.55 | Molecular Weight (Monoisotopic): 433.2253 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: 0.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):