| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3640797
Max Phase: Preclinical
Molecular Formula: C16H25N3O2
Molecular Weight: 291.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(Cc1cn([C@@H]2CC3CCC2C3)cn1)C(=O)O
Standard InChI: InChI=1S/C16H25N3O2/c17-5-1-2-13(16(20)21)8-14-9-19(10-18-14)15-7-11-3-4-12(15)6-11/h9-13,15H,1-8,17H2,(H,20,21)/t11?,12?,13?,15-/m1/s1
Standard InChI Key: MSFPTFZXHMPOFF-CDKPOMLUSA-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: 291.39 | Molecular Weight (Monoisotopic): 291.1947 | AlogP: 2.23 | #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: -0.80 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 0.32 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):