ID: ALA4163380
Chembl Id: CHEMBL4163380
PubChem CID: 51112335
Max Phase: Preclinical
Molecular Formula: C13H11F2N3O4
Molecular Weight: 311.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NC(=O)CNc2ccc3c(c2)OC(F)(F)O3)on1
Standard InChI: InChI=1S/C13H11F2N3O4/c1-7-4-12(22-18-7)17-11(19)6-16-8-2-3-9-10(5-8)21-13(14,15)20-9/h2-5,16H,6H2,1H3,(H,17,19)
Standard InChI Key: MHXPARNUWACDCB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 311.24 | Molecular Weight (Monoisotopic): 311.0718 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.57 | CX Basic pKa: 2.59 | CX LogP: 1.96 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -2.18 |
| 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] |
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