| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3403524
Max Phase: Preclinical
Molecular Formula: C14H11ClN4O4
Molecular Weight: 334.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1
Standard InChI: InChI=1S/C14H11ClN4O4/c15-11-7-10(19(21)22)5-6-12(11)23-13(20)8-1-3-9(4-2-8)18-14(16)17/h1-7H,(H4,16,17,18)
Standard InChI Key: ICWKFRVMKDUCSO-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: 334.72 | Molecular Weight (Monoisotopic): 334.0469 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.79 | CX LogP: 3.15 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.20 | Np Likeness Score: -1.21 |
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):