ID: ALA3577750
Chembl Id: CHEMBL3577750
PubChem CID: 17039129
Max Phase: Preclinical
Molecular Formula: C19H15ClN2
Molecular Weight: 306.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nccc2c3ccccc3n(Cc3ccc(Cl)cc3)c12
Standard InChI: InChI=1S/C19H15ClN2/c1-13-19-17(10-11-21-13)16-4-2-3-5-18(16)22(19)12-14-6-8-15(20)9-7-14/h2-11H,12H2,1H3
Standard InChI Key: CGYFXUQBUAQGQL-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: 306.80 | Molecular Weight (Monoisotopic): 306.0924 | AlogP: 5.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.85 | CX LogP: 4.56 | CX LogD: 4.55 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -0.68 |
| 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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