| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694272
Max Phase: Preclinical
Molecular Formula: C32H35N5O3
Molecular Weight: 537.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(CCC3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)cn2)cn1
Standard InChI: InChI=1S/C32H35N5O3/c33-29-12-11-24(20-34-29)19-27(32(39)40)28-21-36(22-35-28)16-13-23-14-17-37(18-15-23)31(38)30(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,20-23,27,30H,13-19H2,(H2,33,34)(H,39,40)
Standard InChI Key: QSHQJXGGJAQMDN-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: 537.66 | Molecular Weight (Monoisotopic): 537.2740 | AlogP: 4.73 | #Rotatable Bonds: 10 |
| 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: 3.69 | CX Basic pKa: 7.65 | CX LogP: 2.54 | CX LogD: 2.47 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: -0.40 |
References
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source
Source(1):