ID: ALA3577751
Chembl Id: CHEMBL3577751
PubChem CID: 117613560
Max Phase: Preclinical
Molecular Formula: C16H16N2O
Molecular Weight: 252.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nccc2c1[nH]c1cc(OCC3CC3)ccc12
Standard InChI: InChI=1S/C16H16N2O/c1-10-16-14(6-7-17-10)13-5-4-12(8-15(13)18-16)19-9-11-2-3-11/h4-8,11,18H,2-3,9H2,1H3
Standard InChI Key: AKZHJCOEJRUXAH-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: 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: 252.32 | Molecular Weight (Monoisotopic): 252.1263 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.54 | CX Basic pKa: 6.15 | CX LogP: 2.63 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -0.01 |
| 1. Gooyit M, Tricoche N, Javor S, Lustigman S, Janda KD.. (2015) Exploiting the Polypharmacology of ß-Carbolines to Disrupt O. volvulus Molting., 6 (3): [PMID:25815157] [10.1021/ml500516r] |
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