| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2206670
Max Phase: Preclinical
Molecular Formula: C19H26N2O5
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](CO)NC(=O)C1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
Standard InChI: InChI=1S/C19H26N2O5/c1-12(2)8-14(11-22)20-18(23)16-17-19(24)21(10-15(25-16)26-17)9-13-6-4-3-5-7-13/h3-7,12,14-17,22H,8-11H2,1-2H3,(H,20,23)/t14-,15+,16?,17+/m0/s1
Standard InChI Key: YLFMGINTBAGZCH-RUENRELNSA-N
Associated Targets(non-human)
Candidapepsin-2 159 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: 362.43 | Molecular Weight (Monoisotopic): 362.1842 | AlogP: 0.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.96 | CX Basic pKa: | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.06 |
References
| 1. Calugi C, Trabocchi A, De Bernardis F, Arancia S, Navarra P, Cauda R, Cassone A, Guarna A.. (2012) Bicyclic peptidomimetics targeting secreted aspartic protease 2 (SAP2) from Candida albicans reveal a constrained inhibitory chemotype., 20 (24): [PMID:23123016] [10.1016/j.bmc.2012.09.031] |
Source
Source(1):