ID: ALA4572747
Chembl Id: CHEMBL4572747
PubChem CID: 155563211
Max Phase: Preclinical
Molecular Formula: C22H27NO5
Molecular Weight: 385.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCN(C)C(=O)COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C22H27NO5/c1-5-6-7-12-23(4)18(24)14-26-17-13-15-8-9-19(25)27-20(15)16-10-11-22(2,3)28-21(16)17/h8-11,13H,5-7,12,14H2,1-4H3
Standard InChI Key: CIZCLRKDNWAISZ-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: 385.46 | Molecular Weight (Monoisotopic): 385.1889 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: 0.89 |
| 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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