| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3642851
Max Phase: Preclinical
Molecular Formula: C18H31N3O2
Molecular Weight: 321.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CN)CC(Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O
Standard InChI: InChI=1S/C18H31N3O2/c1-3-14(10-19)8-15(18(22)23)9-16-11-21(12-20-16)17-6-4-13(2)5-7-17/h11-15,17H,3-10,19H2,1-2H3,(H,22,23)/t13-,14?,15?,17-
Standard InChI Key: XGTOBTPXSATSQK-QHEDMNIESA-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: 321.47 | Molecular Weight (Monoisotopic): 321.2416 | AlogP: 3.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.14 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.22 | CX Basic pKa: 10.22 | CX LogP: 0.55 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 0.06 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):