| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4226759
Max Phase: Preclinical
Molecular Formula: C14H13NO3
Molecular Weight: 243.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C=O)c(OCc2ccccn2)c1
Standard InChI: InChI=1S/C14H13NO3/c1-17-13-6-5-11(9-16)14(8-13)18-10-12-4-2-3-7-15-12/h2-9H,10H2,1H3
Standard InChI Key: MRHPRYRNXHRKAE-UHFFFAOYSA-N
Associated Targets(Human)
Hemoglobin HbA 880 Activities
Molecule Features
| 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 |
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: 243.26 | Molecular Weight (Monoisotopic): 243.0895 | AlogP: 2.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.11 |
References
| 1. Pagare PP, Ghatge MS, Musayev FN, Deshpande TM, Chen Q, Braxton C, Kim S, Venitz J, Zhang Y, Abdulmalik O, Safo MK.. (2018) Rational design of pyridyl derivatives of vanillin for the treatment of sickle cell disease., 26 (9): [PMID:29655608] [10.1016/j.bmc.2018.04.015] |
Source
Source(1):