ID: ALA568338
Chembl Id: CHEMBL568338
PubChem CID: 44610757
Max Phase: Preclinical
Molecular Formula: C17H16O8
Molecular Weight: 348.31
Molecule Type: Small molecule
Associated Items:
Synonyms: Butylbrevifolin Carboxylate | CHEMBL568338|butylbrevifolin carboxylate|BDBM50415049
Canonical SMILES: CCCCOC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
Standard InChI: InChI=1S/C17H16O8/c1-2-3-4-24-16(22)8-6-10(19)15-12(8)11-7(17(23)25-15)5-9(18)13(20)14(11)21/h5,8,18,20-21H,2-4,6H2,1H3
Standard InChI Key: VXJWXXXNAGXANY-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: 348.31 | Molecular Weight (Monoisotopic): 348.0845 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.65 | CX Basic pKa: ┄ | CX LogP: 1.88 | CX LogD: 1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: 1.31 |
| 1. Gayosso-De-Lucio J, Torres-Valencia M, Rojo-Domínguez A, Nájera-Peña H, Aguirre-López B, Salas-Pacheco J, Avitia-Domínguez C, Téllez-Valencia A.. (2009) Selective inactivation of triosephosphate isomerase from Trypanosoma cruzi by brevifolin carboxylate derivatives isolated from Geranium bellum Rose., 19 (20): [PMID:19733070] [10.1016/j.bmcl.2009.08.055] |
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