ID: ALA4167064
Chembl Id: CHEMBL4167064
PubChem CID: 56783276
Max Phase: Preclinical
Molecular Formula: C15H17N3O5
Molecular Weight: 319.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1noc(OCC(=O)NCc2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C15H17N3O5/c1-9(2)14-17-15(23-18-14)20-7-13(19)16-6-10-3-4-11-12(5-10)22-8-21-11/h3-5,9H,6-8H2,1-2H3,(H,16,19)
Standard InChI Key: UKUTUQOZOJTEPA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 319.32 | Molecular Weight (Monoisotopic): 319.1168 | AlogP: 1.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.80 | CX Basic pKa: ┄ | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.40 |
| 1. Paz OS, de Jesus Pinheiro M, do Espirito Santo RF, Villarreal CF, Castilho MS.. (2017) Nanomolar anti-sickling compounds identified by ligand-based pharmacophore approach., 136 [PMID:28528302] [10.1016/j.ejmech.2017.05.035] |
Source(1):
