ID: ALA5287292
Chembl Id: CHEMBL5287292
Max Phase: Preclinical
Molecular Formula: C17H22N2O2
Molecular Weight: 286.38
Associated Items:
Canonical SMILES: CCCCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1
Standard InChI: InChI=1S/C17H22N2O2/c1-3-4-9-21-17(20)15-10-13-12-7-5-6-8-14(12)19-16(13)11(2)18-15/h5-8,11,15,18-19H,3-4,9-10H2,1-2H3/t11-,15+/m0/s1
Standard InChI Key: YUQWWCMUBNKHAW-XHDPSFHLSA-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: | 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: 286.38 | Molecular Weight (Monoisotopic): 286.1681 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.30 | CX LogP: 3.17 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: 0.53 |
| 1. Wang J, Gong F, Liang T, Xie Z, Yang Y, Cao C, Gao J, Lu T, Chen X.. (2021) A review of synthetic bioactive tetrahydro-β-carbolines: A medicinal chemistry perspective., 225 [PMID:34479038] [10.1016/j.ejmech.2021.113815] |
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