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ID: ALA5266152
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@]1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
Standard InChI: InChI=1S/C20H30O2/c1-15(2)7-5-10-19(3)11-6-12-20(4)17(14-22)16(13-21)8-9-18(19)20/h7-8,13-14,17-18H,5-6,9-12H2,1-4H3/t17-,18-,19+,20+/m0/s1
Standard InChI Key: CJRSLLMDIKKFIM-VNTMZGSJSA-N
Associated Targets(Human)
KB 17409 Activities
LNCaP 8286 Activities
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ZR-75-1 953 Activities
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Associated Targets(non-human)
Streptococcus mutans 2687 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 4.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: 3.31 |
References
| 1. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):