ID: ALA3577749
Chembl Id: CHEMBL3577749
PubChem CID: 11687674
Max Phase: Preclinical
Molecular Formula: C19H16N2
Molecular Weight: 272.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nccc2c3ccccc3n(Cc3ccccc3)c12
Standard InChI: InChI=1S/C19H16N2/c1-14-19-17(11-12-20-14)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-12H,13H2,1H3
Standard InChI Key: RZYUJKCVRRJONE-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: 272.35 | Molecular Weight (Monoisotopic): 272.1313 | AlogP: 4.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.85 | CX LogP: 3.95 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -0.42 |
| 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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