| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694266
Max Phase: Preclinical
Molecular Formula: C17H22N4O2
Molecular Weight: 314.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cn1
Standard InChI: InChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23)
Standard InChI Key: XHKJBNCTUYFLDC-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 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: 314.39 | Molecular Weight (Monoisotopic): 314.1743 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.03 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 7.65 | CX LogP: 0.75 | CX LogD: 0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -0.05 |
References
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source
Source(1):