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ID: ALA4574086
Max Phase: Preclinical
Molecular Formula: C25H36O4
Molecular Weight: 400.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)/C4=C(\CO)[C@H](O)C[C@H]32)O1
Standard InChI: InChI=1S/C25H36O4/c1-14(2)8-17-10-16(4)25(29-17)7-6-24(5)12-18-15(3)9-21(28)23(18)19(13-26)20(27)11-22(24)25/h8-9,16-18,20,22,26-27H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,20+,22+,24+,25-/m0/s1
Standard InChI Key: LFYREHKMIHWZQF-VNBBXFQNSA-N
Associated Targets(Human)
SW1990 722 Activities
A549 127892 Activities
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MDA-MB-231 73002 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
RAW264.7 28094 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 400.56 | Molecular Weight (Monoisotopic): 400.2614 | AlogP: 4.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: 2.87 |
References
| 1. Liu M, Sun W, Shen L, Hao X, Al Anbari WH, Lin S, Li H, Gao W, Wang J, Hu Z, Zhang Y.. (2019) Bipolaricins A-I, Ophiobolin-Type Tetracyclic Sesterterpenes from a Phytopathogenic Bipolaris sp. Fungus., 82 (10): [PMID:31573805] [10.1021/acs.jnatprod.9b00744] |
Source
Source(1):