| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3640803
Max Phase: Preclinical
Molecular Formula: C16H27N3O3
Molecular Weight: 309.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CN)OC(Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O
Standard InChI: InChI=1S/C16H27N3O3/c1-11-3-5-14(6-4-11)19-9-13(18-10-19)7-15(16(20)21)22-12(2)8-17/h9-12,14-15H,3-8,17H2,1-2H3,(H,20,21)/t11-,12-,14-,15?/m1/s1
Standard InChI Key: SXFRUTCVXKOOAP-TVAMOIRASA-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: 309.41 | Molecular Weight (Monoisotopic): 309.2052 | AlogP: 1.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.37 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 9.49 | CX LogP: -0.61 | CX LogD: -0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 0.00 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):