| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306059
Max Phase: Preclinical
Molecular Formula: C22H28N6O
Molecular Weight: 392.51
Associated Items:
Representations
Canonical SMILES: CCN1CCN(CCNC(=O)c2cn3ccnc(-c4ccc(C)cc4)c3n2)CC1
Standard InChI: InChI=1S/C22H28N6O/c1-3-26-12-14-27(15-13-26)10-8-24-22(29)19-16-28-11-9-23-20(21(28)25-19)18-6-4-17(2)5-7-18/h4-7,9,11,16H,3,8,10,12-15H2,1-2H3,(H,24,29)
Standard InChI Key: TUHVKWKGISFPNE-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: 392.51 | Molecular Weight (Monoisotopic): 392.2325 | AlogP: 2.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 1.77 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.78 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):