| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3640800
Max Phase: Preclinical
Molecular Formula: C16H27N3O2
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@H](n2cnc(C[C@@H](CCCN)C(=O)O)c2)CC1
Standard InChI: InChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12-,13-,15-/m1/s1
Standard InChI Key: AEHFUSPLVGWEEP-UMVBOHGHSA-N
Associated Targets(Human)
Carboxypeptidase B2 isoform A 351 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: 293.41 | Molecular Weight (Monoisotopic): 293.2103 | AlogP: 2.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.14 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 10.21 | CX LogP: -0.26 | CX LogD: -0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 0.08 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):