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ID: ALA4464450
Max Phase: Preclinical
Molecular Formula: C25H40O3
Molecular Weight: 388.59
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]4[C@H](CC[C@@]4(C)O)/C(CO)=C\C[C@H]32)O1
Standard InChI: InChI=1S/C25H40O3/c1-16(2)12-19-13-17(3)25(28-19)11-10-23(4)14-21-20(8-9-24(21,5)27)18(15-26)6-7-22(23)25/h6,12,17,19-22,26-27H,7-11,13-15H2,1-5H3/b18-6-/t17-,19-,20+,21-,22+,23+,24+,25-/m0/s1
Standard InChI Key: WPXFKHCSNMMBKO-YSCFQODBSA-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: 388.59 | Molecular Weight (Monoisotopic): 388.2977 | AlogP: 5.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: 3.41 |
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):