| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3642846
Max Phase: Preclinical
Molecular Formula: C17H28N4O2
Molecular Weight: 320.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@H](n2cnc(CC(C(=O)O)N3CC[C@H](N)C3)c2)CC1
Standard InChI: InChI=1S/C17H28N4O2/c1-12-2-4-15(5-3-12)21-10-14(19-11-21)8-16(17(22)23)20-7-6-13(18)9-20/h10-13,15-16H,2-9,18H2,1H3,(H,22,23)/t12-,13-,15-,16?/m0/s1
Standard InChI Key: VWNRFOAGDPZBET-ALLFYKQTSA-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: 320.44 | Molecular Weight (Monoisotopic): 320.2212 | AlogP: 1.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.38 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.52 | CX Basic pKa: 9.78 | CX LogP: -1.16 | CX LogD: -1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -0.48 |
References
| 1. (2013) Cycloalkyl-substituted imidazole derivative, |
Source
Source(1):