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ID: ALA1602127
Max Phase: Preclinical
Molecular Formula: C24H28O4
Molecular Weight: 380.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=C/C=C(C)/C=C/C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O
Standard InChI: InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+
Standard InChI Key: ZVKOASAVGLETCT-UOGKPENDSA-N
Associated Targets(Human)
Lymphoblastoid cell 5959 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Peroxisome proliferator-activated receptor gamma 15191 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Cruzipain 33337 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
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Mechanisms of Action
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Properties
| Molecular Weight: 380.48 | Molecular Weight (Monoisotopic): 380.1988 | AlogP: 5.72 | #Rotatable Bonds: 10 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.47 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: -0.01 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: 0.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):