| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282464
Max Phase: Preclinical
Molecular Formula: C13H11N7O4
Molecular Weight: 329.28
Associated Items:
Representations
Canonical SMILES: O=Cc1cccc(Cc2nnnn2CNc2nonc2C(=O)O)c1
Standard InChI: InChI=1S/C13H11N7O4/c21-6-9-3-1-2-8(4-9)5-10-15-18-19-20(10)7-14-12-11(13(22)23)16-24-17-12/h1-4,6H,5,7H2,(H,14,17)(H,22,23)
Standard InChI Key: UUXHGNPLNBOHIY-UHFFFAOYSA-N
Associated Targets(non-human)
BaF3 4657 Activities
Molecule Features
| 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 |
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: 329.28 | Molecular Weight (Monoisotopic): 329.0873 | AlogP: 0.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 148.92 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 1.28 | CX LogD: -1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.57 |
References
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source
Source(1):