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ID: ALA3325502
Max Phase: Preclinical
Molecular Formula: C25H32F3N3O2
Molecular Weight: 463.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
Standard InChI: InChI=1S/C25H32F3N3O2/c1-30(2)14-3-15-31-16-12-22(13-17-31)29-24(32)20-6-4-19(5-7-20)18-33-23-10-8-21(9-11-23)25(26,27)28/h4-11,22H,3,12-18H2,1-2H3,(H,29,32)
Standard InChI Key: PDGXFDNTQWGRNH-UHFFFAOYSA-N
Associated Targets(Human)
Glycine transporter 2 697 Activities
Glycine transporter 1 2077 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 463.54 | Molecular Weight (Monoisotopic): 463.2447 | AlogP: 4.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 44.81 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.52 | CX LogP: 3.60 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -1.42 |
References
| 1. Takahashi E, Arai T, Akahira M, Nakajima M, Nishimura K, Omori Y, Kumagai H, Suzuki T, Hayashi R.. (2014) The discovery of potent glycine transporter type-2 inhibitors: design and synthesis of phenoxymethylbenzamide derivatives., 24 (18): [PMID:25176190] [10.1016/j.bmcl.2014.06.059] |
Source
Source(1):