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ID: ALA4126187
Max Phase: Preclinical
Molecular Formula: C25H32O4
Molecular Weight: 396.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CC1=C(C)C=C2C[C@@H](C)C(=O)[C@@H](C)[C@@H]2[C@H]1/C=C(C)/C=C(C)/C=C/C(=O)O
Standard InChI: InChI=1S/C25H32O4/c1-14(7-8-23(27)28)9-15(2)10-22-21(13-18(5)26)16(3)11-20-12-17(4)25(29)19(6)24(20)22/h7-11,17,19,22,24H,12-13H2,1-6H3,(H,27,28)/b8-7+,14-9+,15-10+/t17-,19+,22+,24+/m1/s1
Standard InChI Key: MSPOBTULOAJOIR-DMMUAFCBSA-N
Associated Targets(Human)
KB 3-1 1143 Activities
A-431 6446 Activities
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A549 127892 Activities
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SK-OV-3 52876 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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U2OS 164939 Activities
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Associated Targets(non-human)
L929 3802 Activities
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Mucor plumbeus 22 Activities
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Aspergillus fumigatus 16427 Activities
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Sclerotinia sclerotiorum 877 Activities
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Micrococcus luteus 7463 Activities
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Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Chromobacterium violaceum 349 Activities
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Candida albicans 78123 Activities
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Rhodotorula glutinis 200 Activities
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Wickerhamomyces anomalus 305 Activities
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Schizosaccharomyces pombe 495 Activities
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Yamadazyma tenuis 183 Activities
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Mucor hiemalis 184 Activities
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Caenorhabditis elegans 1055 Activities
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Setaria italica 18 Activities
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Lepidium sativum 398 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: 396.53 | Molecular Weight (Monoisotopic): 396.2301 | AlogP: 5.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.39 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 1.25 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: 1.61 |
References
| 1. Noumeur SR, Helaly SE, Jansen R, Gereke M, Stradal TEB, Harzallah D, Stadler M.. (2017) Preussilides A-F, Bicyclic Polyketides from the Endophytic Fungus Preussia similis with Antiproliferative Activity., 80 (5): [PMID:28398049] [10.1021/acs.jnatprod.7b00064] |
Source
Source(1):