| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706576
Max Phase: Preclinical
Molecular Formula: C20H24N4O10
Molecular Weight: 480.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](C(=O)N[C@@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)Cc1ccc(O)cc1
Standard InChI: InChI=1S/C20H24N4O10/c21-12(10(26)7-8-1-3-9(25)4-2-8)17(30)23-13(19(31)32)16-14(28)15(29)18(34-16)24-6-5-11(27)22-20(24)33/h1-6,10,12-16,18,25-26,28-29H,7,21H2,(H,23,30)(H,31,32)(H,22,27,33)/t10-,12-,13-,14+,15-,16-,18-/m1/s1
Standard InChI Key: AVYSGDZBNFZXET-YKAWMMIXSA-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: 480.43 | Molecular Weight (Monoisotopic): 480.1492 | AlogP: -3.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 237.43 | Molecular Species: ACID | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.41 | CX Basic pKa: 7.74 | CX LogP: -4.91 | CX LogD: -5.06 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: 1.02 |
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):