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ID: ALA5273689
Max Phase: Preclinical
Molecular Formula: C21H23NO5
Molecular Weight: 369.42
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OC)CN(C)[C@@H]1c3cc4c(cc3C[C@H](O)[C@H]21)OCO4
Standard InChI: InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1
Standard InChI Key: MADYLZJCRKUBIK-RYGJVYDSSA-N
Associated Targets(Human)
Jurkat (10389 Activities)
MOLT-4 (49676 Activities)
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HL-60 (67320 Activities)
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Molecule Features
| Natural Product: Yes | 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 |
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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: 369.42 | Molecular Weight (Monoisotopic): 369.1576 | AlogP: 2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.61 | CX LogP: 2.12 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.88 | Np Likeness Score: 1.44 |
References
| 1. Singh S, Pathak N, Fatima E, Negi AS.. (2021) Plant isoquinoline alkaloids: Advances in the chemistry and biology of berberine., 226 [PMID:34536668] [10.1016/j.ejmech.2021.113839] |
Source
Source(1):