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ID: ALA4474947
Max Phase: Preclinical
Molecular Formula: C25H36O5
Molecular Weight: 416.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)/C2=C(\CO)[C@@H](O)C[C@@H]3[C@](C)(CC[C@@]34O[C@@H](/C=C(\C)CO)C[C@@H]4C)C[C@H]12
Standard InChI: InChI=1S/C25H36O5/c1-14(12-26)7-17-9-16(3)25(30-17)6-5-24(4)11-18-15(2)8-21(29)23(18)19(13-27)20(28)10-22(24)25/h7-8,16-18,20,22,26-28H,5-6,9-13H2,1-4H3/b14-7+,23-19+/t16-,17-,18+,20-,22+,24+,25-/m0/s1
Standard InChI Key: YFKBWWAKVYPIJD-WBPCHNOMSA-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: No | 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: 416.56 | Molecular Weight (Monoisotopic): 416.2563 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: 2.96 |
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):