| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3805168
Max Phase: Preclinical
Molecular Formula: C14H11FN2O
Molecular Weight: 242.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(c2ccc(F)cc2)Nc2ccccc21
Standard InChI: InChI=1S/C14H11FN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)
Standard InChI Key: TVPPBWCYGUMJAW-UHFFFAOYSA-N
Associated Targets(non-human)
Cathepsin H 102 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 242.25 | Molecular Weight (Monoisotopic): 242.0855 | AlogP: 2.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.77 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.90 |
References
| 1. Khan I, Zaib S, Batool S, Abbas N, Ashraf Z, Iqbal J, Saeed A.. (2016) Quinazolines and quinazolinones as ubiquitous structural fragments in medicinal chemistry: An update on the development of synthetic methods and pharmacological diversification., 24 (11): [PMID:27112448] [10.1016/j.bmc.2016.03.031] |
Source
Source(1):