| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306110
Max Phase: Preclinical
Molecular Formula: C16H13N3O3
Molecular Weight: 295.30
Associated Items:
Representations
Canonical SMILES: Cc1oc(-c2ccccc2)nc1C(=O)Nc1ncccc1O
Standard InChI: InChI=1S/C16H13N3O3/c1-10-13(15(21)19-14-12(20)8-5-9-17-14)18-16(22-10)11-6-3-2-4-7-11/h2-9,20H,1H3,(H,17,19,21)
Standard InChI Key: UAIAMCFLYIRCNU-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 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: 295.30 | Molecular Weight (Monoisotopic): 295.0957 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 2.98 | CX LogP: 2.69 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.50 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):