| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694275
Max Phase: Preclinical
Molecular Formula: C31H33N5O3
Molecular Weight: 523.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(CC3CCCN(C(=O)C(c4ccccc4)c4ccccc4)C3)cn2)cn1
Standard InChI: InChI=1S/C31H33N5O3/c32-28-14-13-22(17-33-28)16-26(31(38)39)27-20-35(21-34-27)18-23-8-7-15-36(19-23)30(37)29(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-14,17,20-21,23,26,29H,7-8,15-16,18-19H2,(H2,32,33)(H,38,39)
Standard InChI Key: HXXCJSGIRMLZRA-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: 523.64 | Molecular Weight (Monoisotopic): 523.2583 | AlogP: 4.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.34 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 7.66 | CX LogP: 2.21 | CX LogD: 2.15 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -0.44 |
References
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source
Source(1):