Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4777125
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O3
Molecular Weight: 381.82
Molecule Type: Unknown
Associated Items:
ID: ALA4777125
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O3
Molecular Weight: 381.82
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(c1nc(-c2ccc(Cl)cc2)no1)C1(O)C(=O)N(CC)c2ccccc21
Standard InChI: InChI=1S/C20H16ClN3O3/c1-3-24-16-7-5-4-6-15(16)20(26,19(24)25)12(2)18-22-17(23-27-18)13-8-10-14(21)11-9-13/h4-11,26H,2-3H2,1H3
Standard InChI Key: ICQOWTGQZXNWPT-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: Unknown | 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: 381.82 | Molecular Weight (Monoisotopic): 381.0880 | AlogP: 3.66 | #Rotatable Bonds: 4 |
Polar Surface Area: 79.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.14 |
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(1):