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ID: ALA5275327
Max Phase: Preclinical
Molecular Formula: C22H19NO3
Molecular Weight: 345.40
Associated Items:
ID: ALA5275327
Max Phase: Preclinical
Molecular Formula: C22H19NO3
Molecular Weight: 345.40
Associated Items:
Canonical SMILES: COc1cc(/C(C#N)=C/c2ccc3ccccc3c2)cc(OC)c1OC
Standard InChI: InChI=1S/C22H19NO3/c1-24-20-12-18(13-21(25-2)22(20)26-3)19(14-23)11-15-8-9-16-6-4-5-7-17(16)10-15/h4-13H,1-3H3/b19-11+
Standard InChI Key: WWIZRUANIIQQHU-YBFXNURJSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 345.40 | Molecular Weight (Monoisotopic): 345.1365 | AlogP: 4.93 | #Rotatable Bonds: 5 |
Polar Surface Area: 51.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.55 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -0.44 |
1. Ahmadi R, Ebrahimzadeh MA.. (2020) Resveratrol - A comprehensive review of recent advances in anticancer drug design and development., 200 [PMID:32485531] [10.1016/j.ejmech.2020.112356] |
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