ID: ALA1171263
Max Phase: Preclinical
Molecular Formula: C18H15NO2
Molecular Weight: 277.32
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Dehydroroemerine
Synonyms from Alternative Forms(1):
Canonical SMILES: CN1CCc2cc3c(c4c2c1cc1ccccc14)OCO3
Standard InChI: InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3
Standard InChI Key: YUWBTKIVDAWQHK-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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| 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: 277.32 | Molecular Weight (Monoisotopic): 277.1103 | AlogP: 3.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.67 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 0.96 |
| 1. Kaur K, Jain M, Kaur T, Jain R.. (2009) Antimalarials from nature., 17 (9): [PMID:19299148] [10.1016/j.bmc.2009.02.050] |
| 2. 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(1):
