| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473071
Max Phase: Preclinical
Molecular Formula: C23H29NO5
Molecular Weight: 399.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(C)C(=O)CCCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C23H29NO5/c1-5-6-13-24(4)19(25)8-7-14-27-18-15-16-9-10-20(26)28-21(16)17-11-12-23(2,3)29-22(17)18/h9-12,15H,5-8,13-14H2,1-4H3
Standard InChI Key: XTBAEZWZTKIAOG-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: 399.49 | Molecular Weight (Monoisotopic): 399.2046 | AlogP: 4.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: 0.83 |
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):