ID: ALA4452673
Chembl Id: CHEMBL4452673
PubChem CID: 71567903
Max Phase: Preclinical
Molecular Formula: C21H18O4
Molecular Weight: 334.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=C/c2ccc3ccccc3c2)c(C(=O)O)c(OC)c1
Standard InChI: InChI=1S/C21H18O4/c1-24-18-12-17(20(21(22)23)19(13-18)25-2)10-8-14-7-9-15-5-3-4-6-16(15)11-14/h3-13H,1-2H3,(H,22,23)/b10-8+
Standard InChI Key: CMWJNUOPHKBZIN-CSKARUKUSA-N
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| 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: 334.37 | Molecular Weight (Monoisotopic): 334.1205 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.75 | CX Basic pKa: ┄ | CX LogP: 4.64 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 0.25 |
| 1. (2018) Inhibitors of sox18 protein activity for treating angiogenesis- and/or lymphangiogenesis-related diseases, |
Source(1):
