ID: ALA5282904
Chembl Id: CHEMBL5282904
Max Phase: Preclinical
Molecular Formula: C16H13NO4
Molecular Weight: 283.28
Associated Items:
Canonical SMILES: CC(=C\C(=O)O)/C(=C/c1ccc2ccccc2n1)C(=O)O
Standard InChI: InChI=1S/C16H13NO4/c1-10(8-15(18)19)13(16(20)21)9-12-7-6-11-4-2-3-5-14(11)17-12/h2-9H,1H3,(H,18,19)(H,20,21)/b10-8+,13-9-
Standard InChI Key: KAUVQSBEHWWUGQ-VDSCFQBISA-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: 283.28 | Molecular Weight (Monoisotopic): 283.0845 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.49 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.72 | CX Basic pKa: 4.59 | CX LogP: 1.64 | CX LogD: -3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: 0.09 |
| 1. Titko T, Perekhoda L, Drapak I, Tsapko Y.. (2020) Modern trends in diuretics development., 208 [PMID:33007663] [10.1016/j.ejmech.2020.112855] |
Source(1):
