| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786238
Max Phase: Preclinical
Molecular Formula: C21H19N3O4
Molecular Weight: 377.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(c1nc(-c2ccc(OC)cc2)no1)C1(O)C(=O)N(CC)c2ccccc21
Standard InChI: InChI=1S/C21H19N3O4/c1-4-24-17-8-6-5-7-16(17)21(26,20(24)25)13(2)19-22-18(23-28-19)14-9-11-15(27-3)12-10-14/h5-12,26H,2,4H2,1,3H3
Standard InChI Key: NILMEAHFCMEONW-UHFFFAOYSA-N
Associated Targets(Human)
HFF-1 186 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania infantum 5912 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 377.40 | Molecular Weight (Monoisotopic): 377.1376 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -0.91 |
References
| 1. Fernandes FS,Santos H,Lima SR,Conti C,Rodrigues MT,Zeoly LA,Ferreira LLG,Krogh R,Andricopulo AD,Coelho F. (2020) Discovery of highly potent and selective antiparasitic new oxadiazole and hydroxy-oxindole small molecule hybrids., 201 [PMID:32590115] [10.1016/j.ejmech.2020.112418] |
Source
Source(1):