| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277579
Max Phase: Preclinical
Molecular Formula: C8H10N4O
Molecular Weight: 178.19
Associated Items:
Representations
Canonical SMILES: CCCc1cc(=O)n2ncnc2[nH]1
Standard InChI: InChI=1S/C8H10N4O/c1-2-3-6-4-7(13)12-8(11-6)9-5-10-12/h4-5H,2-3H2,1H3,(H,9,10,11)
Standard InChI Key: KZPRAIXAZRGXPX-UHFFFAOYSA-N
Associated Targets(Human)
C-type lectin domain family 4 member M 115 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: 178.19 | Molecular Weight (Monoisotopic): 178.0855 | AlogP: 0.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.48 | CX Basic pKa: | CX LogP: 1.18 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.72 | Np Likeness Score: -1.49 |
References
| 1. Sethi A, Sanam S, Alvala M.. (2021) Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins., 222 [PMID:34146913] [10.1016/j.ejmech.2021.113561] |
Source
Source(1):