| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469674
Max Phase: Preclinical
Molecular Formula: C19H23NO4
Molecular Weight: 329.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(CN(C)C)Oc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C19H23NO4/c1-12(11-20(4)5)22-15-10-13-6-7-16(21)23-17(13)14-8-9-19(2,3)24-18(14)15/h6-10,12H,11H2,1-5H3
Standard InChI Key: RMOIRKRYAOURQY-UHFFFAOYSA-N
Associated Targets(non-human)
Mesenteric artery 116 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: 329.40 | Molecular Weight (Monoisotopic): 329.1627 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.91 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 2.96 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: 1.41 |
References
| 1. Singh S, Agarwal K, Iqbal H, Yadav P, Yadav D, Chanda D, Tandon S, Khan F, Gupta AK, Gupta A.. (2020) Synthesis and evaluation of substituted 8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one derivatives as vasorelaxing agents., 30 (1): [PMID:31711783] [10.1016/j.bmcl.2019.126759] |
Source
Source(1):