| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4068819
Max Phase: Preclinical
Molecular Formula: C12H14ClF2NO2
Molecular Weight: 241.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1
Standard InChI: InChI=1S/C12H13F2NO2.ClH/c13-9-2-1-7(4-10(9)14)3-8-5-11(12(16)17)15-6-8;/h1-2,4,8,11,15H,3,5-6H2,(H,16,17);1H/t8-,11+;/m1./s1
Standard InChI Key: MCIYUVYFHTWUSB-NINOIYOQSA-N
Associated Targets(non-human)
Amino acid transporter 271 Activities
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: 241.24 | Molecular Weight (Monoisotopic): 241.0914 | AlogP: 1.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.33 | CX Basic pKa: 11.46 | CX LogP: -0.34 | CX LogD: -0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.23 |
References
| 1. Singh K, Tanui R, Gameiro A, Eisenberg G, Colas C, Schlessinger A, Grewer C.. (2017) Structure activity relationships of benzylproline-derived inhibitors of the glutamine transporter ASCT2., 27 (3): [PMID:28057420] [10.1016/j.bmcl.2016.12.063] |
Source
Source(1):