ID: ALA2022331
Chembl Id: CHEMBL2022331
PubChem CID: 20662776
Max Phase: Preclinical
Molecular Formula: C16H17NO3
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(O)=C(CNC2CCCC2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C16H17NO3/c18-14-11-7-3-4-8-12(11)15(19)16(20)13(14)9-17-10-5-1-2-6-10/h3-4,7-8,10,17,20H,1-2,5-6,9H2
Standard InChI Key: SSKKYMSXQBQWRI-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 271.32 | Molecular Weight (Monoisotopic): 271.1208 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.98 | CX Basic pKa: 9.01 | CX LogP: -0.66 | CX LogD: -0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: 0.33 |
| 1. da Silva Júnior EN, de Melo IM, Diogo EB, Costa VA, de Souza Filho JD, Valença WO, Camara CA, de Oliveira RN, de Araujo AS, Emery FS, dos Santos MR, de Simone CA, Menna-Barreto RF, de Castro SL.. (2012) On the search for potential anti-Trypanosoma cruzi drugs: synthesis and biological evaluation of 2-hydroxy-3-methylamino and 1,2,3-triazolic naphthoquinoidal compounds obtained by click chemistry reactions., 52 [PMID:22483633] [10.1016/j.ejmech.2012.03.039] |
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