ID: ALA4168661
Chembl Id: CHEMBL4168661
Cas Number: 97399-90-1
PubChem CID: 86129027
Max Phase: Preclinical
Molecular Formula: C16H11NO4
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(O)cc2c3c(cc4c(O)cccc4c13)NC2=O
Standard InChI: InChI=1S/C16H11NO4/c1-21-15-12(19)6-9-13-10(17-16(9)20)5-8-7(14(13)15)3-2-4-11(8)18/h2-6,18-19H,1H3,(H,17,20)
Standard InChI Key: WUNSWKSWDUMDTB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 281.27 | Molecular Weight (Monoisotopic): 281.0688 | AlogP: 2.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.85 | CX Basic pKa: ┄ | CX LogP: 2.31 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: 1.44 |
| 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] |
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