ID: ALA4517532
Chembl Id: CHEMBL4517532
PubChem CID: 155540911
Max Phase: Preclinical
Molecular Formula: C21H26O4
Molecular Weight: 342.44
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)CC(c1c(O)c2ccccc2oc1=O)C1CCCCCCC1
Standard InChI: InChI=1S/C21H26O4/c1-14(22)13-17(15-9-5-3-2-4-6-10-15)19-20(23)16-11-7-8-12-18(16)25-21(19)24/h7-8,11-12,15,17,23H,2-6,9-10,13H2,1H3
Standard InChI Key: GYGPNWSMDBCPED-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: 342.44 | Molecular Weight (Monoisotopic): 342.1831 | AlogP: 4.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.51 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.77 | CX Basic pKa: ┄ | CX LogP: 4.10 | CX LogD: 2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: 0.44 |
| 1. Xing H, Houston SD, Chen X, Jin DY, Savage GP, Tie JK, Williams CM.. (2019) Determining the necessity of phenyl ring π-character in warfarin., 29 (15): [PMID:31147103] [10.1016/j.bmcl.2019.05.039] |
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