| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3928924
Max Phase: Preclinical
Molecular Formula: C11H12ClN3O5
Molecular Weight: 301.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CNC(=O)Nc1cc(C(=O)O)ccc1Cl)C(=O)O
Standard InChI: InChI=1S/C11H12ClN3O5/c12-6-2-1-5(9(16)17)3-8(6)15-11(20)14-4-7(13)10(18)19/h1-3,7H,4,13H2,(H,16,17)(H,18,19)(H2,14,15,20)/t7-/m0/s1
Standard InChI Key: RLDPGBIHKCIEJD-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: 301.69 | Molecular Weight (Monoisotopic): 301.0465 | AlogP: 0.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 141.75 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.37 | CX Basic pKa: 8.50 | CX LogP: -2.06 | CX LogD: -5.23 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: -1.10 |
References
| 1. (2016) Alkylamine derivative, |
Source
Source(1):