ID: ALA4449729
Chembl Id: CHEMBL4449729
PubChem CID: 57574921
Max Phase: Preclinical
Molecular Formula: C19H25N3O
Molecular Weight: 311.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCNC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
Standard InChI: InChI=1S/C19H25N3O/c1-3-4-13-20-19(23)22-14-11-17(12-15-22)8-6-10-18-9-5-7-16(2)21-18/h5,7-9H,3-4,11-15H2,1-2H3,(H,20,23)
Standard InChI Key: QKWCZSGLFMPQJG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 311.43 | Molecular Weight (Monoisotopic): 311.1998 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.19 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.10 |
| 1. 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] |
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