ID: ALA3597594
Chembl Id: CHEMBL3597594
PubChem CID: 25183668
Max Phase: Preclinical
Molecular Formula: C19H18N4O2
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
Standard InChI: InChI=1S/C19H18N4O2/c1-15-5-2-7-17(21-15)8-3-6-16-10-13-22(14-11-16)19-18(23(24)25)9-4-12-20-19/h2,4-7,9,12H,10-11,13-14H2,1H3
Standard InChI Key: WYDQDVYUIYFOCH-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 |
|---|
| 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: Small molecule | 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: 334.38 | Molecular Weight (Monoisotopic): 334.1430 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.22 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.15 |
| 1. Anighoro A, Graziani D, Bettinelli I, Cilia A, De Toma C, Longhi M, Mangiarotti F, Menegon S, Pirona L, Poggesi E, Riva C, Rastelli G.. (2015) Insights into the interaction of negative allosteric modulators with the metabotropic glutamate receptor 5: discovery and computational modeling of a new series of ligands with nanomolar affinity., 23 (13): [PMID:26014480] [10.1016/j.bmc.2015.05.008] |
| 2. Graziani D, Caligari S, Callegari E, De Toma C, Longhi M, Frigerio F, Dilernia R, Menegon S, Pinzi L, Pirona L, Tazzari V, Valsecchi AE, Vistoli G, Rastelli G, Riva C.. (2019) Evaluation of Amides, Carbamates, Sulfonamides, and Ureas of 4-Prop-2-ynylidenecycloalkylamine as Potent, Selective, and Bioavailable Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5., 62 (3): [PMID:30624919] [10.1021/acs.jmedchem.8b01226] |
Source(1):
