ID: ALA3577743
Chembl Id: CHEMBL3577743
PubChem CID: 122178000
Max Phase: Preclinical
Molecular Formula: C13H13BrN2
Molecular Weight: 197.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c2[nH]c3ccccc3c2cc[n+]1C.[Br-]
Standard InChI: InChI=1S/C13H12N2.BrH/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13;/h3-8H,1-2H3;1H
Standard InChI Key: QACCGGBJFICTMA-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: 197.26 | Molecular Weight (Monoisotopic): 197.1073 | AlogP: 2.45 | #Rotatable Bonds: ┄ |
| 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: 11.96 | CX Basic pKa: ┄ | CX LogP: -2.40 | CX LogD: -2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.53 | Np Likeness Score: 0.88 |
| 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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