| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3642853
Max Phase: Preclinical
Molecular Formula: C20H28N4O3
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(Cc1cn([C@H]2CC[C@H](Oc3ccncc3)CC2)cn1)C(=O)O
Standard InChI: InChI=1S/C20H28N4O3/c21-9-1-2-15(20(25)26)12-16-13-24(14-23-16)17-3-5-18(6-4-17)27-19-7-10-22-11-8-19/h7-8,10-11,13-15,17-18H,1-6,9,12,21H2,(H,25,26)/t15?,17-,18-
Standard InChI Key: WYBOFISFENYTDE-DNLFPKPLSA-N
Associated Targets(Human)
Carboxypeptidase B2 isoform A 351 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: 372.47 | Molecular Weight (Monoisotopic): 372.2161 | AlogP: 2.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.26 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 10.21 | CX LogP: -0.83 | CX LogD: -0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.02 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):