| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3403522
Max Phase: Preclinical
Molecular Formula: C15H14N4O3
Molecular Weight: 298.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1
Standard InChI: InChI=1S/C15H14N4O3/c16-13(20)9-3-7-12(8-4-9)22-14(21)10-1-5-11(6-2-10)19-15(17)18/h1-8H,(H2,16,20)(H4,17,18,19)
Standard InChI Key: QFKUAWGKUZXVPH-UHFFFAOYSA-N
Associated Targets(Human)
Hepatocyte growth factor activator 149 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: 298.30 | Molecular Weight (Monoisotopic): 298.1066 | AlogP: 1.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 1.46 | CX LogD: 0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.29 | Np Likeness Score: -0.65 |
References
| 1. Franco FM, Jones DE, Harris PK, Han Z, Wildman SA, Jarvis CM, Janetka JW.. (2015) Structure-based discovery of small molecule hepsin and HGFA protease inhibitors: Evaluation of potency and selectivity derived from distinct binding pockets., 23 (10): [PMID:25882520] [10.1016/j.bmc.2015.03.072] |
Source
Source(1):