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ID: ALA3348955
Max Phase: Preclinical
Molecular Formula: C33H48O6
Molecular Weight: 540.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C=C[C@@H]1OC(=O)C=C[C@H]1C)=C[C@H](C)CC=CC(C)=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CC(=O)O
Standard InChI: InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/t22-,24-,25-,26+,27-,29+,33-/m1/s1
Standard InChI Key: YACHGFWEQXFSBS-GATJCGDRSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Bloom syndrome protein 4248 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Vitamin D receptor 26531 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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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Molecule Features
| Natural Product: Yes | 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: 540.74 | Molecular Weight (Monoisotopic): 540.3451 | AlogP: 6.78 | #Rotatable Bonds: 15 |
| Polar Surface Area: 100.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.38 | CX Basic pKa: | CX LogP: 7.58 | CX LogD: 4.67 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: 2.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):