| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4161412
Max Phase: Preclinical
Molecular Formula: C17H14O7
Molecular Weight: 330.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c2c(c1)Oc1c(cc(OC)cc1C(=O)O)OC2=O
Standard InChI: InChI=1S/C17H14O7/c1-8-4-9(21-2)6-12-14(8)17(20)24-13-7-10(22-3)5-11(16(18)19)15(13)23-12/h4-7H,1-3H3,(H,18,19)
Standard InChI Key: BQVLLJMOGFYFNM-UHFFFAOYSA-N
Associated Targets(Human)
Neuroepithelial cell-transforming gene 1 protein 11 Activities
Rho guanine nucleotide exchange factor 1 11 Activities
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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 |
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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: 330.29 | Molecular Weight (Monoisotopic): 330.0740 | AlogP: 3.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.07 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: -0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: 0.64 |
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):