ID: ALA3577747
Chembl Id: CHEMBL3577747
Cas Number: 16498-64-9
PubChem CID: 10420214
Max Phase: Preclinical
Molecular Formula: C13H12N2
Molecular Weight: 196.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nccc2c3ccccc3n(C)c12
Standard InChI: InChI=1S/C13H12N2/c1-9-13-11(7-8-14-9)10-5-3-4-6-12(10)15(13)2/h3-8H,1-2H3
Standard InChI Key: LQSZHLJVECITAY-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: 196.25 | Molecular Weight (Monoisotopic): 196.1000 | AlogP: 3.03 | #Rotatable Bonds: ┄ |
| 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: 5.88 | CX LogP: 2.23 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.54 | 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] |
Source(1):
