| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306068
Max Phase: Preclinical
Molecular Formula: C19H21N5O3
Molecular Weight: 367.41
Associated Items:
Representations
Canonical SMILES: CCCOc1ccccc1-n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
Standard InChI: InChI=1S/C19H21N5O3/c1-5-10-27-14-9-7-6-8-13(14)24-12(2)11-23-15-16(20-18(23)24)21(3)19(26)22(4)17(15)25/h6-9,11H,5,10H2,1-4H3
Standard InChI Key: PNDPQJQLLBWDIR-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: 367.41 | Molecular Weight (Monoisotopic): 367.1644 | AlogP: 1.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.64 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):