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ID: ALA4642127
Max Phase: Preclinical
Molecular Formula: C22H21NO6
Molecular Weight: 395.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2ccnc([C@@]3(C)OC(=O)c4c3ccc(OC)c4OC)c2cc1OC
Standard InChI: InChI=1S/C22H21NO6/c1-22(14-6-7-15(25-2)19(28-5)18(14)21(24)29-22)20-13-11-17(27-4)16(26-3)10-12(13)8-9-23-20/h6-11H,1-5H3/t22-/m0/s1
Standard InChI Key: WEIMSZGIAOAYGZ-QFIPXVFZSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 395.41 | Molecular Weight (Monoisotopic): 395.1369 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.45 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: 0.86 |
References
| 1. Wang LY, Qiu BL, Xia H, Xia GY, Xiao BB, Zhang JF, Zhong WC, Lin S.. (2020) Yanhusanines A-F, Isoquinoline-Derived Alkaloid Enantiomers from Corydalis yanhusuo and Their Biological Activity., 83 (2): [PMID:32058719] [10.1021/acs.jnatprod.9b01155] |
