ID: ALA5266287
Max Phase: Preclinical
Molecular Formula: C42H39N2O11+
Molecular Weight: 747.78
Associated Items:
Canonical SMILES: COC(=O)c1ccc(OC)c(OC)c1NC(=O)c1cc(C/C=C(\C)c2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)c2c(c1)OCO2
Standard InChI: InChI=1S/C42H38N2O11/c1-22(35-26-9-11-30(47-2)39(49-4)29(26)19-44-14-13-23-16-32-33(53-20-52-32)18-28(23)37(35)44)7-8-24-15-25(17-34-38(24)55-21-54-34)41(45)43-36-27(42(46)51-6)10-12-31(48-3)40(36)50-5/h7,9-12,15-19H,8,13-14,20-21H2,1-6H3/p+1/b22-7+
Standard InChI Key: VMGTUVWEMATRAO-QPJQQBGISA-O
Molfile:
RDKit 2D
55 62 0 0 0 0 0 0 0 0999 V2000
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M CHG 1 12 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 747.78 | Molecular Weight (Monoisotopic): 747.2548 | AlogP: 6.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 133.12 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 5 | Heavy Atoms: 55 | QED Weighted: 0.12 | Np Likeness Score: 0.50 |
| 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(1):