ID: ALA3577744
Chembl Id: CHEMBL3577744
PubChem CID: 122178001
Max Phase: Preclinical
Molecular Formula: C16H17BrN2
Molecular Weight: 237.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c2[nH]c3ccccc3c2cc[n+]1CC1CC1.[Br-]
Standard InChI: InChI=1S/C16H16N2.BrH/c1-11-16-14(8-9-18(11)10-12-6-7-12)13-4-2-3-5-15(13)17-16;/h2-5,8-9,12H,6-7,10H2,1H3;1H
Standard InChI Key: CTFQWQIWFUICJN-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: 237.33 | Molecular Weight (Monoisotopic): 237.1386 | AlogP: 3.33 | #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: 11.95 | CX Basic pKa: ┄ | CX LogP: -1.62 | CX LogD: -1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: 0.57 |
| 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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