ID: ALA5189548
Chembl Id: CHEMBL5189548
PubChem CID: 154631097
Max Phase: Preclinical
Molecular Formula: C18H11BrN2O2
Molecular Weight: 367.20
Associated Items:
Canonical SMILES: O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Br)cc2)n1
Standard InChI: InChI=1S/C18H11BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-9,20H,(H,22,23)
Standard InChI Key: OVAHZWIZZXEUFD-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: | 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: 367.20 | Molecular Weight (Monoisotopic): 366.0004 | AlogP: 4.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.98 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.34 | CX Basic pKa: 5.24 | CX LogP: 3.51 | CX LogD: 1.58 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -0.19 |
| 1. Dai JK, Dan WJ, Wan JB.. (2022) Natural and synthetic β-carboline as a privileged antifungal scaffolds., 229 [PMID:34954591] [10.1016/j.ejmech.2021.114057] |
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