| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4519029
Max Phase: Preclinical
Molecular Formula: C14H11N3O2
Molecular Weight: 253.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(Cc2cccc3ccccc23)nn1
Standard InChI: InChI=1S/C14H11N3O2/c18-14(19)13-9-17(16-15-13)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H,18,19)
Standard InChI Key: LKYHFTMDJWZUFR-UHFFFAOYSA-N
Associated Targets(non-human)
Fe(3+)-Zn(2+) purple acid phosphatase 65 Activities
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: 253.26 | Molecular Weight (Monoisotopic): 253.0851 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.02 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: -0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -1.60 |
References
| 1. Hussein WM, Feder D, Schenk G, Schenk G, Guddat LW, McGeary RP.. (2019) Synthesis and evaluation of novel purple acid phosphatase inhibitors., 10 (1): [PMID:30774855] [10.1039/C8MD00491A] |
Source
Source(1):