| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3946636
Max Phase: Preclinical
Molecular Formula: C11H12N4O7
Molecular Weight: 312.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CNC(=O)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1)C(=O)O
Standard InChI: InChI=1S/C11H12N4O7/c12-8(10(18)19)4-13-11(20)14-6-1-5(9(16)17)2-7(3-6)15(21)22/h1-3,8H,4,12H2,(H,16,17)(H,18,19)(H2,13,14,20)/t8-/m0/s1
Standard InChI Key: DUCVPFDLGOPFHO-QMMMGPOBSA-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: 312.24 | Molecular Weight (Monoisotopic): 312.0706 | AlogP: -0.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 184.89 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 8.50 | CX LogP: -2.72 | CX LogD: -6.12 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: -1.08 |
References
| 1. (2016) Alkylamine derivative, |
Source
Source(1):