| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706580
Max Phase: Preclinical
Molecular Formula: C14H20N4O9
Molecular Weight: 388.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](N)C(=O)N[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/C14H20N4O9/c1-4(19)6(15)11(23)17-7(13(24)25)10-8(21)9(22)12(27-10)18-3-2-5(20)16-14(18)26/h2-4,6-10,12,19,21-22H,15H2,1H3,(H,17,23)(H,24,25)(H,16,20,26)/t4-,6+,7-,8+,9-,10-,12-/m1/s1
Standard InChI Key: SBEXMQUNXZTJJN-WTLMTKKZSA-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: 388.33 | Molecular Weight (Monoisotopic): 388.1230 | AlogP: -4.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 217.20 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.42 | CX Basic pKa: 7.91 | CX LogP: -6.27 | CX LogD: -6.37 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.25 | Np Likeness Score: 1.03 |
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):