ID: ALA4864294
Chembl Id: CHEMBL4864294
PubChem CID: 45028128
Max Phase: Preclinical
Molecular Formula: C24H23N3O2
Molecular Weight: 385.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c(-c1ccc(-c3cn(C)c4ccc(OC)cc34)[nH]1)cn2C
Standard InChI: InChI=1S/C24H23N3O2/c1-26-13-19(17-11-15(28-3)5-9-23(17)26)21-7-8-22(25-21)20-14-27(2)24-10-6-16(29-4)12-18(20)24/h5-14,25H,1-4H3
Standard InChI Key: DOHOSOBPHGDFBN-UHFFFAOYSA-N
| 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: Unknown | 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: 385.47 | Molecular Weight (Monoisotopic): 385.1790 | AlogP: 5.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.29 |
| 1. Zhou S, Huang G, Chen G.. (2021) Synthesis and anti-tumor activity of marine alkaloids., 41 [PMID:33831559] [10.1016/j.bmcl.2021.128009] |
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