| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706579
Max Phase: Preclinical
Molecular Formula: C13H18N4O8
Molecular Weight: 358.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[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/C13H18N4O8/c1-4(14)10(21)16-6(12(22)23)9-7(19)8(20)11(25-9)17-3-2-5(18)15-13(17)24/h2-4,6-9,11,19-20H,14H2,1H3,(H,16,21)(H,22,23)(H,15,18,24)/t4-,6+,7-,8+,9+,11+/m0/s1
Standard InChI Key: LEEINPKXKQPCMH-WRYFLRNCSA-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: 358.31 | Molecular Weight (Monoisotopic): 358.1125 | AlogP: -3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 196.97 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 8.37 | CX LogP: -5.63 | CX LogD: -5.67 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: 0.88 |
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):