ID: ALA3577745
Chembl Id: CHEMBL3577745
PubChem CID: 122178003
Max Phase: Preclinical
Molecular Formula: C19H16BrClN2
Molecular Weight: 307.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(Cl)cc1.[Br-]
Standard InChI: InChI=1S/C19H15ClN2.BrH/c1-13-19-17(16-4-2-3-5-18(16)21-19)10-11-22(13)12-14-6-8-15(20)9-7-14;/h2-11H,12H2,1H3;1H
Standard InChI Key: HCSXDSISIFICIY-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: 307.80 | Molecular Weight (Monoisotopic): 307.0997 | AlogP: 4.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 19.67 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.93 | CX Basic pKa: ┄ | CX LogP: -0.08 | CX LogD: -0.08 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -0.02 |
| 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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