| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4163125
Max Phase: Preclinical
Molecular Formula: C21H26O2
Molecular Weight: 310.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCC/C=C\C#CC#CCCCCCCC1=C[C@@H](C)OC1=O
Standard InChI: InChI=1S/C21H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h3,6-7,18-19H,1,4-5,12-17H2,2H3/b7-6-/t19-/m1/s1
Standard InChI Key: QJJGQLADYJUOHS-LIXSYLKWSA-N
Associated Targets(Human)
Rho guanine nucleotide exchange factor 1 11 Activities
Neuroepithelial cell-transforming gene 1 protein 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 310.44 | Molecular Weight (Monoisotopic): 310.1933 | AlogP: 4.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.27 | Np Likeness Score: 3.33 |
References
| 1. Olivon F, Nothias LF, Dumontet V, Retailleau P, Berger S, Ferry G, Cohen W, Pfeiffer B, Boutin JA, Scalbert E, Roussi F, Litaudon M.. (2018) Natural Inhibitors of the RhoA-p115 Complex from the Bark of Meiogyne baillonii., 81 (7): [PMID:29969260] [10.1021/acs.jnatprod.8b00209] |
Source
Source(1):