| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456434
Max Phase: Preclinical
Molecular Formula: C20H23NO4
Molecular Weight: 341.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C=Cc2c(c(OCCN3CCCC3)cc3ccc(=O)oc23)O1
Standard InChI: InChI=1S/C20H23NO4/c1-20(2)8-7-15-18-14(5-6-17(22)24-18)13-16(19(15)25-20)23-12-11-21-9-3-4-10-21/h5-8,13H,3-4,9-12H2,1-2H3
Standard InChI Key: BOZGKWWCXDUHJW-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: 341.41 | Molecular Weight (Monoisotopic): 341.1627 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.46 | CX LogP: 2.95 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: 1.16 |
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):