| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3639396
Max Phase: Preclinical
Molecular Formula: C19H29N3O2
Molecular Weight: 331.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(Cc1cn(C2C3CC4CC(C3)CC2C4)cn1)C(=O)O
Standard InChI: InChI=1S/C19H29N3O2/c20-3-1-2-14(19(23)24)9-17-10-22(11-21-17)18-15-5-12-4-13(7-15)8-16(18)6-12/h10-16,18H,1-9,20H2,(H,23,24)
Standard InChI Key: WSBZOSHMXZRDKY-UHFFFAOYSA-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: 331.46 | Molecular Weight (Monoisotopic): 331.2260 | AlogP: 2.86 | #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: 4.06 | CX Basic pKa: 10.21 | CX LogP: -0.17 | CX LogD: -0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: 0.18 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):