| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3937957
Max Phase: Preclinical
Molecular Formula: C11H13N3O6
Molecular Weight: 283.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CNC(=O)Nc1cccc(C(=O)O)c1O)C(=O)O
Standard InChI: InChI=1S/C11H13N3O6/c12-6(10(18)19)4-13-11(20)14-7-3-1-2-5(8(7)15)9(16)17/h1-3,6,15H,4,12H2,(H,16,17)(H,18,19)(H2,13,14,20)/t6-/m0/s1
Standard InChI Key: XJDRJMSONMPOBU-LURJTMIESA-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: 283.24 | Molecular Weight (Monoisotopic): 283.0804 | AlogP: -0.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 161.98 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.34 | CX Basic pKa: 8.50 | CX LogP: -2.38 | CX LogD: -5.78 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.40 | Np Likeness Score: -0.39 |
References
| 1. (2016) Alkylamine derivative, |
Source
Source(1):