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ID: ALA5287105
Max Phase: Preclinical
Molecular Formula: C19H26O6
Molecular Weight: 350.41
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C
Standard InChI: InChI=1S/C19H26O6/c1-10(20)22-7-12-8-23-17(25-11(2)21)16-14(12)15-13(18(15,3)4)5-6-19(16)9-24-19/h8,13-17H,5-7,9H2,1-4H3/t13-,14+,15-,16-,17+,19+/m0/s1
Standard InChI Key: PJNBMVOSONBSAO-AOCJLEPCSA-N
Associated Targets(Human)
KB 17409 Activities
NCI-H460 60772 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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M14 47487 Activities
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HT-29 80576 Activities
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K562 73714 Activities
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U-937 7138 Activities
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HCT-116 91556 Activities
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A549 127892 Activities
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Associated Targets(non-human)
P388 20296 Activities
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NIH3T3 5395 Activities
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Caenorhabditis elegans 1055 Activities
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Leishmania amazonensis 3813 Activities
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Trypanosoma brucei brucei 13300 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 350.41 | Molecular Weight (Monoisotopic): 350.1729 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: 2.61 |
References
| 1. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):