ID: ALA4446966
Chembl Id: CHEMBL4446966
PubChem CID: 155518923
Max Phase: Preclinical
Molecular Formula: C21H25NO4
Molecular Weight: 355.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)C=Cc2c(c(OCCN3CCCCC3)cc3ccc(=O)oc23)O1
Standard InChI: InChI=1S/C21H25NO4/c1-21(2)9-8-16-19-15(6-7-18(23)25-19)14-17(20(16)26-21)24-13-12-22-10-4-3-5-11-22/h6-9,14H,3-5,10-13H2,1-2H3
Standard InChI Key: BSKKYLCSQYTZBX-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: 355.43 | Molecular Weight (Monoisotopic): 355.1784 | AlogP: 3.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.34 | CX LogP: 3.40 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: 1.10 |
| 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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