| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694270
Max Phase: Preclinical
Molecular Formula: C26H25N5O3
Molecular Weight: 455.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1
Standard InChI: InChI=1S/C26H25N5O3/c27-23-12-11-18(14-28-23)13-21(26(33)34)22-15-31(17-29-22)16-24(32)30-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,14-15,17,21,25H,13,16H2,(H2,27,28)(H,30,32)(H,33,34)
Standard InChI Key: URJJJWWMUNFNGO-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: 455.52 | Molecular Weight (Monoisotopic): 455.1957 | AlogP: 3.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.13 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 7.65 | CX LogP: 1.35 | CX LogD: 1.28 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.60 |
References
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source
Source(1):