| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4445832
Max Phase: Preclinical
Molecular Formula: C16H15ClN2O4
Molecular Weight: 334.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCOc1ccc(C(=O)/C=C/c2ncc[nH]2)cc1Cl
Standard InChI: InChI=1S/C16H15ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3-8,10H,1-2,9H2,(H,18,19)(H,21,22)/b6-4+
Standard InChI Key: JBXMBTHGBFFUJR-GQCTYLIASA-N
Associated Targets(Human)
Hemoglobin HbA 880 Activities
Molecule Features
| 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 |
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: 334.76 | Molecular Weight (Monoisotopic): 334.0720 | AlogP: 3.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.28 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 6.44 | CX LogP: 1.15 | CX LogD: 0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -0.75 |
References
| 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] |
Source
Source(1):