ID: ALA4593172
Chembl Id: CHEMBL4593172
PubChem CID: 155569025
Max Phase: Preclinical
Molecular Formula: C16H14FN3
Molecular Weight: 267.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCc1ccc(-n2cc(-c3ccc(F)cc3)cn2)cc1
Standard InChI: InChI=1S/C16H14FN3/c17-15-5-3-13(4-6-15)14-10-19-20(11-14)16-7-1-12(9-18)2-8-16/h1-8,10-11H,9,18H2
Standard InChI Key: URNAFWJIWHUMTR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 267.31 | Molecular Weight (Monoisotopic): 267.1172 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.84 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.33 | CX LogP: 2.97 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.80 |
| 1. Bencheva LI, De Matteo M, Ferrante L, Ferrara M, Prandi A, Randazzo P, Ronzoni S, Sinisi R, Seneci P, Summa V, Gallo M, Veneziano M, Cellucci A, Mazzocchi N, Menegon A, Di Fabio R.. (2019) Identification of Isoform 2 Acid-Sensing Ion Channel Inhibitors as Tool Compounds for Target Validation Studies in CNS., 10 (4): [PMID:30996808] [10.1021/acsmedchemlett.8b00591] |
Source(1):
