| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449892
Max Phase: Preclinical
Molecular Formula: C24H31NO5
Molecular Weight: 413.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCN(C)C(=O)CCCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C24H31NO5/c1-5-6-7-14-25(4)20(26)9-8-15-28-19-16-17-10-11-21(27)29-22(17)18-12-13-24(2,3)30-23(18)19/h10-13,16H,5-9,14-15H2,1-4H3
Standard InChI Key: ARUKXQAMVSMOGE-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: 413.51 | Molecular Weight (Monoisotopic): 413.2202 | AlogP: 4.78 | #Rotatable Bonds: 9 |
| 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: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: 0.90 |
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):