ID: ALA4476612
Chembl Id: CHEMBL4476612
PubChem CID: 135343765
Max Phase: Preclinical
Molecular Formula: C14H14N2O3
Molecular Weight: 258.28
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C(=O)/C=C/c2ncc[nH]2)cc1OC
Standard InChI: InChI=1S/C14H14N2O3/c1-18-12-5-3-10(9-13(12)19-2)11(17)4-6-14-15-7-8-16-14/h3-9H,1-2H3,(H,15,16)/b6-4+
Standard InChI Key: DCIBPTZPADHOBD-GQCTYLIASA-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: 258.28 | Molecular Weight (Monoisotopic): 258.1004 | AlogP: 2.32 | #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: 1.68 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -0.46 |
| 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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