| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290361
Max Phase: Preclinical
Molecular Formula: C12H14N2O
Molecular Weight: 202.26
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(C)c1Cc1ccc(O)cc1
Standard InChI: InChI=1S/C12H14N2O/c1-8-12(9(2)14-13-8)7-10-3-5-11(15)6-4-10/h3-6,15H,7H2,1-2H3,(H,13,14)
Standard InChI Key: WCAVDWUYRBVRMN-UHFFFAOYSA-N
Associated Targets(Human)
C-type lectin domain family 4 member M 115 Activities
C-type lectin domain family 4 member K 19 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 202.26 | Molecular Weight (Monoisotopic): 202.1106 | AlogP: 2.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 3.90 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -0.65 |
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):