| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1159913
Max Phase: Preclinical
Molecular Formula: C16H14F2N2O2
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(C/C=C(\c1cccnc1)c1ccc(F)cc1F)C(=O)O
Standard InChI: InChI=1S/C16H14F2N2O2/c17-11-3-4-13(14(18)8-11)12(5-6-15(19)16(21)22)10-2-1-7-20-9-10/h1-5,7-9,15H,6,19H2,(H,21,22)/b12-5+
Standard InChI Key: PXVJIHAGSDTPSO-LFYBBSHMSA-N
Associated Targets(non-human)
Glycine transporter 2 95 Activities
Glycine transporter 1 255 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 304.30 | Molecular Weight (Monoisotopic): 304.1023 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.21 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.68 | CX Basic pKa: 9.48 | CX LogP: -0.08 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.51 |
References
| 1. Isaac M, Slassi A, Silva KD, Arora J, MacLean N, Hung B, McCallum K.. (2001) 5,5-Diaryl-2-amino-4-pentenoates as novel, potent, and selective glycine transporter type-2 reuptake inhibitors., 11 (11): [PMID:11378357] [10.1016/s0960-894x(01)00253-0] |
Source
Source(1):