| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2206677
Max Phase: Preclinical
Molecular Formula: C18H28N2O6
Molecular Weight: 368.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](CC(C)C)N1C[C@H]2O[C@H](C(=O)N3CCCCC3)[C@H](O2)C1=O
Standard InChI: InChI=1S/C18H28N2O6/c1-11(2)9-12(18(23)24-3)20-10-13-25-14(15(26-13)17(20)22)16(21)19-7-5-4-6-8-19/h11-15H,4-10H2,1-3H3/t12-,13+,14+,15+/m1/s1
Standard InChI Key: MNTZQPYJSPFTGX-QPSCCSFWSA-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: 368.43 | Molecular Weight (Monoisotopic): 368.1947 | AlogP: 0.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.14 |
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):