| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694271
Max Phase: Preclinical
Molecular Formula: C24H22N6O3
Molecular Weight: 442.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(-c3ccc(NC(=O)Nc4ccccc4)cc3)cn2)cn1
Standard InChI: InChI=1S/C24H22N6O3/c25-22-11-6-16(13-26-22)12-20(23(31)32)21-14-30(15-27-21)19-9-7-18(8-10-19)29-24(33)28-17-4-2-1-3-5-17/h1-11,13-15,20H,12H2,(H2,25,26)(H,31,32)(H2,28,29,33)
Standard InChI Key: NPENPHRKLALGHB-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 |
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Properties
| Molecular Weight: 442.48 | Molecular Weight (Monoisotopic): 442.1753 | AlogP: 3.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.16 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 7.64 | CX LogP: 1.76 | CX LogD: 1.67 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -0.76 |
References
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source
Source(1):