| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3640799
Max Phase: Preclinical
Molecular Formula: C21H29N3O3
Molecular Weight: 371.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(Cc1cn([C@H]2CC[C@H](Oc3ccccc3)CC2)cn1)C(=O)O
Standard InChI: InChI=1S/C21H29N3O3/c22-12-4-5-16(21(25)26)13-17-14-24(15-23-17)18-8-10-20(11-9-18)27-19-6-2-1-3-7-19/h1-3,6-7,14-16,18,20H,4-5,8-13,22H2,(H,25,26)/t16?,18-,20-
Standard InChI Key: ZALSOORDNKVPOI-WTXWRMNVSA-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: 371.48 | Molecular Weight (Monoisotopic): 371.2209 | AlogP: 3.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.37 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 10.21 | CX LogP: 0.40 | CX LogD: 0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: 0.03 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):