ID: ALA3577756
Chembl Id: CHEMBL3577756
PubChem CID: 122178014
Max Phase: Preclinical
Molecular Formula: C20H17ClN2O
Molecular Weight: 336.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c3ccnc(C)c3n(Cc3ccc(Cl)cc3)c2c1
Standard InChI: InChI=1S/C20H17ClN2O/c1-13-20-18(9-10-22-13)17-8-7-16(24-2)11-19(17)23(20)12-14-3-5-15(21)6-4-14/h3-11H,12H2,1-2H3
Standard InChI Key: UILQEHTVWVZGRY-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: 336.82 | Molecular Weight (Monoisotopic): 336.1029 | AlogP: 5.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.02 | CX LogP: 4.40 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -0.53 |
| 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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