| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3919534
Max Phase: Preclinical
Molecular Formula: C12H15N3O6
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)NC[C@H](N)C(=O)O)cc(C(=O)O)c1
Standard InChI: InChI=1S/C12H15N3O6/c1-21-8-3-6(10(16)17)2-7(4-8)15-12(20)14-5-9(13)11(18)19/h2-4,9H,5,13H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1
Standard InChI Key: ZXWDSDYGAMJEJC-VIFPVBQESA-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: 297.27 | Molecular Weight (Monoisotopic): 297.0961 | AlogP: -0.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 150.98 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.26 | CX Basic pKa: 8.50 | CX LogP: -2.83 | CX LogD: -6.11 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -0.72 |
References
| 1. (2016) Alkylamine derivative, |
Source
Source(1):