| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085449
Max Phase: Preclinical
Molecular Formula: C16H24N6O9
Molecular Weight: 444.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)NCCC[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/C16H24N6O9/c17-6(2-1-4-19-15(18)29)12(26)21-8(14(27)28)11-9(24)10(25)13(31-11)22-5-3-7(23)20-16(22)30/h3,5-6,8-11,13,24-25H,1-2,4,17H2,(H,21,26)(H,27,28)(H3,18,19,29)(H,20,23,30)/t6-,8-,9+,10-,11-,13-/m1/s1
Standard InChI Key: CBYNLXDCLVCZJB-UCXBFWQKSA-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: 444.40 | Molecular Weight (Monoisotopic): 444.1605 | AlogP: -4.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 252.09 | Molecular Species: ACID | HBA: 10 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.53 | CX Basic pKa: 8.13 | CX LogP: -6.73 | CX LogD: -6.79 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.17 | Np Likeness Score: 0.71 |
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):