| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3967566
Max Phase: Preclinical
Molecular Formula: C12H17N3O6S
Molecular Weight: 331.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)O)cc1NC(=O)NC[C@H](N)C(=O)O
Standard InChI: InChI=1S/C12H17N3O6S/c1-6-3-7(2)10(22(19,20)21)4-9(6)15-12(18)14-5-8(13)11(16)17/h3-4,8H,5,13H2,1-2H3,(H,16,17)(H2,14,15,18)(H,19,20,21)/t8-/m0/s1
Standard InChI Key: IAIBRMZVEHENAG-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: 331.35 | Molecular Weight (Monoisotopic): 331.0838 | AlogP: 0.08 | #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: -1.87 | CX Basic pKa: 8.50 | CX LogP: -0.83 | CX LogD: -4.47 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -0.93 |
References
| 1. (2016) Alkylamine derivative, |
Source
Source(1):