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ID: ALA1312788
Max Phase: Preclinical
Molecular Formula: C18H16O2
Molecular Weight: 264.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)/C=C\C(=O)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C18H16O2/c1-13-3-7-15(8-4-13)17(19)11-12-18(20)16-9-5-14(2)6-10-16/h3-12H,1-2H3/b12-11-
Standard InChI Key: XHTZEZLDTOKEGI-QXMHVHEDSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Serine-protein kinase ATM 4198 Activities
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Neuropeptide S receptor 15785 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Saccharomyces cerevisiae 19171 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 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: 264.32 | Molecular Weight (Monoisotopic): 264.1150 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):