| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187041
Max Phase: Preclinical
Molecular Formula: C28H26ClNO7
Molecular Weight: 488.52
Associated Items:
Representations
Canonical SMILES: COc1cc(CC2C(=O)C(C)C(=O)C(C)C2=O)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
Standard InChI: InChI=1S/C28H25NO7.ClH/c1-13-25(30)14(2)27(32)19(26(13)31)6-16-8-24(34-3)28(33)20-11-29-5-4-15-7-22-23(36-12-35-22)10-18(15)21(29)9-17(16)20;/h7-11,13-14,19H,4-6,12H2,1-3H3;1H
Standard InChI Key: SEVRWFQTGSOTBS-UHFFFAOYSA-N
Associated Targets(non-human)
Brucella abortus (80 Activities)
Vibrio cholerae (1211 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 488.52 | Molecular Weight (Monoisotopic): 488.1704 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.01 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.89 | CX Basic pKa: | CX LogP: 0.47 | CX LogD: -1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: 1.23 |
References
| 1. Gaba S, Saini A, Singh G, Monga V.. (2021) An insight into the medicinal attributes of berberine derivatives: A review., 38 [PMID:33848698] [10.1016/j.bmc.2021.116143] |
Source
Source(1):