| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4746439
Max Phase: Preclinical
Molecular Formula: C7H7F2NO2
Molecular Weight: 175.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H]1C=C(C(=O)O)CC1=C(F)F
Standard InChI: InChI=1S/C7H7F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h2,5H,1,10H2,(H,11,12)/t5-/m0/s1
Standard InChI Key: FBLNZOCTNRXJQD-YFKPBYRVSA-N
Associated Targets(non-human)
Gamma-amino-N-butyrate transaminase 192 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: 175.13 | Molecular Weight (Monoisotopic): 175.0445 | AlogP: 0.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 9.16 | CX LogP: -2.03 | CX LogD: -2.04 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.62 | Np Likeness Score: 0.98 |
References
| 1. Shen S,Doubleday PF,Weerawarna PM,Zhu W,Kelleher NL,Silverman RB. (2020) Mechanism-Based Design of 3-Amino-4-Halocyclopentenecarboxylic Acids as Inactivators of GABA Aminotransferase., 11 (10): [PMID:33062178] [10.1021/acsmedchemlett.9b00672] |
Source
Source(1):