ID: ALA3577755
Chembl Id: CHEMBL3577755
PubChem CID: 122178013
Max Phase: Preclinical
Molecular Formula: C17H18N2O
Molecular Weight: 266.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c3ccnc(C)c3n(CC3CC3)c2c1
Standard InChI: InChI=1S/C17H18N2O/c1-11-17-15(7-8-18-11)14-6-5-13(20-2)9-16(14)19(17)10-12-3-4-12/h5-9,12H,3-4,10H2,1-2H3
Standard InChI Key: BRCITQYKBIQKHV-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: 266.34 | Molecular Weight (Monoisotopic): 266.1419 | AlogP: 3.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.04 | CX LogP: 2.85 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -0.20 |
| 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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