| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3950758
Max Phase: Preclinical
Molecular Formula: C10H12FN3O6S
Molecular Weight: 321.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CNC(=O)Nc1cc(S(=O)(=O)O)ccc1F)C(=O)O
Standard InChI: InChI=1S/C10H12FN3O6S/c11-6-2-1-5(21(18,19)20)3-8(6)14-10(17)13-4-7(12)9(15)16/h1-3,7H,4,12H2,(H,15,16)(H2,13,14,17)(H,18,19,20)/t7-/m0/s1
Standard InChI Key: FEKZHEXYUAZYQK-ZETCQYMHSA-N
Associated Targets(Human)
CASR Tclin Calcium sensing receptor (766 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: 321.29 | Molecular Weight (Monoisotopic): 321.0431 | AlogP: -0.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 158.82 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.52 | CX Basic pKa: 8.50 | CX LogP: -1.72 | CX LogD: -5.35 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: -1.38 |
References
| 1. (2016) Alkylamine derivative, |
Source
Source(1):