| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459442
Max Phase: Preclinical
Molecular Formula: C25H33NO5
Molecular Weight: 427.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCN(C)C(=O)CCCCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C25H33NO5/c1-5-6-8-15-26(4)21(27)10-7-9-16-29-20-17-18-11-12-22(28)30-23(18)19-13-14-25(2,3)31-24(19)20/h11-14,17H,5-10,15-16H2,1-4H3
Standard InChI Key: MSIASPXHJWBIOM-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: 427.54 | Molecular Weight (Monoisotopic): 427.2359 | AlogP: 5.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 68.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 0.94 |
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):