ID: ALA3327347
Chembl Id: CHEMBL3327347
PubChem CID: 10380797
Max Phase: Preclinical
Molecular Formula: C19H20O4
Molecular Weight: 312.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCCCCc1ccccc1
Standard InChI: InChI=1S/C19H20O4/c20-17-11-9-16(14-18(17)21)10-12-19(22)23-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,20-21H,4-5,8,13H2/b12-10+
Standard InChI Key: BVIAYMYSSJEIMF-ZRDIBKRKSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 312.36 | Molecular Weight (Monoisotopic): 312.1362 | AlogP: 3.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: ┄ | CX LogP: 4.81 | CX LogD: 4.80 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.35 | Np Likeness Score: 0.61 |
| 1. Chen HZ, Chen YB, Lv YP, Zeng F, Zhang J, Zhou YL, Li HB, Chen LF, Zhou BJ, Gao JR, Xia CN.. (2014) Synthesis and antitumor activity of feruloyl and caffeoyl derivatives., 24 (18): [PMID:25160837] [10.1016/j.bmcl.2014.08.024] |
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