| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706577
Max Phase: Preclinical
Molecular Formula: C14H20N4O8
Molecular Weight: 372.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](N)C(=O)N(C)[C@@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H20N4O8/c1-5(15)11(22)17(2)7(13(23)24)10-8(20)9(21)12(26-10)18-4-3-6(19)16-14(18)25/h3-5,7-10,12,20-21H,15H2,1-2H3,(H,23,24)(H,16,19,25)/t5-,7+,8-,9+,10+,12+/m0/s1
Standard InChI Key: FUFUAMIZVBMFET-VSMRLUPASA-N
Associated Targets(non-human)
Chitin synthase 1 112 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: 372.33 | Molecular Weight (Monoisotopic): 372.1281 | AlogP: -3.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 188.18 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.49 | CX Basic pKa: 8.36 | CX LogP: -5.41 | CX LogD: -5.45 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 0.62 |
References
| 1. Emmer G, Ryder NS, Grassberger MA.. (1985) Synthesis of new polyoxin derivatives and their activity against chitin synthase from Candida albicans., 28 (3): [PMID:3156247] [10.1021/jm00381a003] |
Source
Source(1):