| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694273
Max Phase: Preclinical
Molecular Formula: C24H27N5O3
Molecular Weight: 433.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(CC3CCCCN3C(=O)c3ccccc3)cn2)cn1
Standard InChI: InChI=1S/C24H27N5O3/c25-22-10-9-17(13-26-22)12-20(24(31)32)21-15-28(16-27-21)14-19-8-4-5-11-29(19)23(30)18-6-2-1-3-7-18/h1-3,6-7,9-10,13,15-16,19-20H,4-5,8,11-12,14H2,(H2,25,26)(H,31,32)
Standard InChI Key: DXPCOTQKAXKFMI-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: 433.51 | Molecular Weight (Monoisotopic): 433.2114 | AlogP: 2.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.34 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.58 | CX Basic pKa: 7.66 | CX LogP: 0.95 | CX LogD: 0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -0.50 |
References
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source
Source(1):