| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306113
Max Phase: Preclinical
Molecular Formula: C13H11BrFN5
Molecular Weight: 336.17
Associated Items:
Representations
Canonical SMILES: Fc1ccc2[nH]c(CCNc3ncc(Br)cn3)nc2c1
Standard InChI: InChI=1S/C13H11BrFN5/c14-8-6-17-13(18-7-8)16-4-3-12-19-10-2-1-9(15)5-11(10)20-12/h1-2,5-7H,3-4H2,(H,19,20)(H,16,17,18)
Standard InChI Key: HOSCWBZHNAWNMZ-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: 336.17 | Molecular Weight (Monoisotopic): 335.0182 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 6.07 | CX LogP: 2.43 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -2.22 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):