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ID: ALA4454927
Max Phase: Preclinical
Molecular Formula: C25H34O4
Molecular Weight: 398.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)[C@H]2/C(C=O)=C\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/C25H34O4/c1-15(13-26)9-19-11-17(3)25(29-19)8-7-24(4)12-20-16(2)10-21(28)23(20)18(14-27)5-6-22(24)25/h5,9-10,14,17,19-20,22-23,26H,6-8,11-13H2,1-4H3/b15-9+,18-5-/t17-,19-,20+,22+,23-,24+,25-/m0/s1
Standard InChI Key: IXOCIELJWNTVCH-GGMZOALJSA-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: 398.54 | Molecular Weight (Monoisotopic): 398.2457 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: 3.47 |
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):