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ID: ALA4441895
Max Phase: Preclinical
Molecular Formula: C25H36O3
Molecular Weight: 384.56
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(CO)=CC(=O)[C@H]4/C(C)=C\C[C@H]32)O1
Standard InChI: InChI=1S/C25H36O3/c1-15(2)10-19-11-17(4)25(28-19)9-8-24(5)13-20-18(14-26)12-21(27)23(20)16(3)6-7-22(24)25/h6,10,12,17,19-20,22-23,26H,7-9,11,13-14H2,1-5H3/b16-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1
Standard InChI Key: CRAATVVZNRIIPX-CPWMPJSESA-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: 384.56 | Molecular Weight (Monoisotopic): 384.2664 | AlogP: 5.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: 3.27 |
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):