| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3642852
Max Phase: Preclinical
Molecular Formula: C15H25N3O3
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(Cc1cn([C@H]2CC[C@@H](O)CC2)cn1)C(=O)O
Standard InChI: InChI=1S/C15H25N3O3/c16-7-1-2-11(15(20)21)8-12-9-18(10-17-12)13-3-5-14(19)6-4-13/h9-11,13-14,19H,1-8,16H2,(H,20,21)/t11?,13-,14+
Standard InChI Key: CEXOYROFZTUKIF-QXMXGUDHSA-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: 295.38 | Molecular Weight (Monoisotopic): 295.1896 | AlogP: 1.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.37 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 10.21 | CX LogP: -1.93 | CX LogD: -1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: 0.25 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):