| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757473
Max Phase: Preclinical
Molecular Formula: C21H17N3O3
Molecular Weight: 359.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)cc1)c1ccccn1
Standard InChI: InChI=1S/C21H17N3O3/c25-19(16-3-1-2-10-22-16)23-14-6-8-15(9-7-14)24-20(26)17-12-4-5-13(11-12)18(17)21(24)27/h1-10,12-13,17-18H,11H2,(H,23,25)/t12-,13+,17?,18?
Standard InChI Key: CXQVAVZDFUGKNI-NLKGSNSHSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 1 2309 Activities
Molecule Features
| 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 |
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: 359.39 | Molecular Weight (Monoisotopic): 359.1270 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.49 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.40 |
References
| 1. Davis DC,Bungard JD,Chang S,Rodriguez AL,Blobaum AL,Boutaud O,Melancon BJ,Niswender CM,Jeffrey Conn P,Lindsley CW. (2021) Lead optimization of the VU0486321 series of mGlu PAMs. Part 4: SAR reveals positive cooperativity across multiple mGlu receptor subtypes leading to subtype unselective PAMs., 32 [PMID:33253881] [10.1016/j.bmcl.2020.127724] |
Source
Source(1):