ID: ALA3577752
Chembl Id: CHEMBL3577752
PubChem CID: 122178008
Max Phase: Preclinical
Molecular Formula: C19H15ClN2O
Molecular Weight: 322.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nccc2c1[nH]c1cc(OCc3ccc(Cl)cc3)ccc12
Standard InChI: InChI=1S/C19H15ClN2O/c1-12-19-17(8-9-21-12)16-7-6-15(10-18(16)22-19)23-11-13-2-4-14(20)5-3-13/h2-10,22H,11H2,1H3
Standard InChI Key: HYLJYCDTQRTBQT-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: 322.80 | Molecular Weight (Monoisotopic): 322.0873 | AlogP: 5.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 6.15 | CX LogP: 4.18 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -0.29 |
| 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):
