ID: ALA3905889
Chembl Id: CHEMBL3905889
Cas Number: 120908-68-1
PubChem CID: 2831040
Max Phase: Preclinical
Molecular Formula: C17H15N3O2
Molecular Weight: 293.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cccc(C2NCCc3c2[nH]c2ccccc32)c1
Standard InChI: InChI=1S/C17H15N3O2/c21-20(22)12-5-3-4-11(10-12)16-17-14(8-9-18-16)13-6-1-2-7-15(13)19-17/h1-7,10,16,18-19H,8-9H2
Standard InChI Key: URZDISYKQVHHJG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 293.33 | Molecular Weight (Monoisotopic): 293.1164 | AlogP: 3.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.94 | CX LogP: 3.31 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -0.30 |
| 1. (2014) Heterocyclic compounds as inhibitors of the sodium iodide symporter, |
| 2. Kamboj A, Sihag B, Brar DS, Kaur A, Salunke DB.. (2021) Structure activity relationship in β-carboline derived anti-malarial agents., 221 [PMID:34058709] [10.1016/j.ejmech.2021.113536] |
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