ID: ALA1893449
Chembl Id: CHEMBL1893449
PubChem CID: 682132
Max Phase: Preclinical
Molecular Formula: C15H18N2O2
Molecular Weight: 258.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1
Standard InChI: InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3/t9-,13+/m0/s1
Standard InChI Key: DKRAXVHYKRTHRE-TVQRCGJNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 258.32 | Molecular Weight (Monoisotopic): 258.1368 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| 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: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: 0.53 |
| 1. PubChem BioAssay data set, |
| 2. 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] |
Source(2):
