ID: ALA4585640
Chembl Id: CHEMBL4585640
PubChem CID: 18782952
Max Phase: Preclinical
Molecular Formula: C17H18N2O3
Molecular Weight: 298.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(/C=C/c1ncc[nH]1)c1ccc(OC2CCCCO2)cc1
Standard InChI: InChI=1S/C17H18N2O3/c20-15(8-9-16-18-10-11-19-16)13-4-6-14(7-5-13)22-17-3-1-2-12-21-17/h4-11,17H,1-3,12H2,(H,18,19)/b9-8+
Standard InChI Key: PSPBCDJPGZTQAR-CMDGGOBGSA-N
| 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: Unknown | 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: 298.34 | Molecular Weight (Monoisotopic): 298.1317 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.71 | CX Basic pKa: 6.44 | CX LogP: 2.74 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.18 |
| 1. Omar AM, David T, Pagare PP, Ghatge MS, Chen Q, Mehta A, Zhang Y, Abdulmalik O, Naghi AH, El-Araby ME, Safo MK.. (2019) Structural modification of azolylacryloyl derivatives yields a novel class of covalent modifiers of hemoglobin as potential antisickling agents., 10 (11): [PMID:32206236] [10.1039/C9MD00291J] |
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