ID: ALA163117
Chembl Id: CHEMBL163117
Cas Number: 262279-96-9
PubChem CID: 9989393
Max Phase: Preclinical
Molecular Formula: C6H10FNO2
Molecular Weight: 147.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H]1C[C@@H](C(=O)O)C[C@@H]1F
Standard InChI: InChI=1S/C6H10FNO2/c7-4-1-3(6(9)10)2-5(4)8/h3-5H,1-2,8H2,(H,9,10)/t3-,4-,5-/m0/s1
Standard InChI Key: MMLGUKKNNZUWAE-YUPRTTJUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 147.15 | Molecular Weight (Monoisotopic): 147.0696 | AlogP: 0.15 | #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: 4.13 | CX Basic pKa: 9.22 | CX LogP: -2.50 | CX LogD: -2.50 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.55 | Np Likeness Score: 0.46 |
| 1. Qiu J, Silverman RB.. (2000) A new class of conformationally rigid analogues of 4-amino-5-halopentanoic acids, potent inactivators of gamma-aminobutyric acid aminotransferase., 43 (4): [PMID:10691696] [10.1021/jm9904755] |
| 2. 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(1):
