ID: ALA4853416
Chembl Id: CHEMBL4853416
PubChem CID: 164614004
Max Phase: Preclinical
Molecular Formula: C25H23NO5
Molecular Weight: 417.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CCN1C(=O)c1ccccc1
Standard InChI: InChI=1S/C25H23NO5/c1-30-20-13-17-16(11-19(20)27)10-18-22-15(12-21(31-2)24(28)23(17)22)8-9-26(18)25(29)14-6-4-3-5-7-14/h3-7,11-13,18,27-28H,8-10H2,1-2H3
Standard InChI Key: JHGBLYHOUXVNOI-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: 417.46 | Molecular Weight (Monoisotopic): 417.1576 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.30 | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: 0.77 |
| 1. Chang L, Zhang Q, Tang Y, Fang Y, Dou R, Chu Y, Xia Y, Wei Z, Chen L, Dai Y.. (2021) Synthesis of norisoboldine derivatives and bioactivity assay for inducing the generation of regulatory T cells., 37 [PMID:33556569] [10.1016/j.bmcl.2021.127844] |
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