ID: ALA4466129
Chembl Id: CHEMBL4466129
PubChem CID: 155531492
Max Phase: Preclinical
Molecular Formula: C20H25NO4
Molecular Weight: 343.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)CCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C20H25NO4/c1-5-21(6-2)11-12-23-16-13-14-7-8-17(22)24-18(14)15-9-10-20(3,4)25-19(15)16/h7-10,13H,5-6,11-12H2,1-4H3
Standard InChI Key: YPQDAJZSKCQZBI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 343.42 | Molecular Weight (Monoisotopic): 343.1784 | AlogP: 3.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.91 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.26 | CX LogP: 3.26 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: 1.15 |
| 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] |
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