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ID: ALA4585532
Max Phase: Preclinical
Molecular Formula: C28H20O6
Molecular Weight: 452.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc(/C=C/c2cccc(OC(=O)c3ccc(O)cc3)c2)cc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C28H20O6/c29-23-12-8-21(9-13-23)27(31)33-25-16-6-19(7-17-25)4-5-20-2-1-3-26(18-20)34-28(32)22-10-14-24(30)15-11-22/h1-18,29-30H/b5-4+
Standard InChI Key: DYUPMCJDQNSNSY-SNAWJCMRSA-N
Associated Targets(Human)
NCI-H1703 410 Activities
NCI-H1299 3248 Activities
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NCI-H1650 1118 Activities
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PC-9 1037 Activities
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A549 127892 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 452.46 | Molecular Weight (Monoisotopic): 452.1260 | AlogP: 5.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.15 | CX Basic pKa: | CX LogP: 7.03 | CX LogD: 6.96 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -0.02 |
References
| 1. Tan YJ, Ali A, Tee SY, Teo JT, Xi Y, Go ML, Lam Y.. (2019) Galloyl esters of trans-stilbenes are inhibitors of FASN with anticancer activity on non-small cell lung cancer cells., 182 [PMID:31422225] [10.1016/j.ejmech.2019.111597] |
Source
Source(1):