| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306099
Max Phase: Preclinical
Molecular Formula: C14H10ClFN4O
Molecular Weight: 304.71
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)Nc2ccc(Cl)cc2F)nc2ccnn12
Standard InChI: InChI=1S/C14H10ClFN4O/c1-8-6-12(18-13-4-5-17-20(8)13)14(21)19-11-3-2-9(15)7-10(11)16/h2-7H,1H3,(H,19,21)
Standard InChI Key: NVAJWINFMHLDDS-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: 304.71 | Molecular Weight (Monoisotopic): 304.0527 | AlogP: 3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 1.21 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -2.90 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):