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ID: ALA4584180
Max Phase: Preclinical
Molecular Formula: C27H20O10
Molecular Weight: 504.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc(Cc2ccc(OC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C27H20O10/c28-20-10-16(11-21(29)24(20)32)26(34)36-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)37-27(35)17-12-22(30)25(33)23(31)13-17/h1-8,10-13,28-33H,9H2
Standard InChI Key: ABEWQXPUJIXIRB-UHFFFAOYSA-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: 504.45 | Molecular Weight (Monoisotopic): 504.1056 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 173.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.76 | CX Basic pKa: | CX LogP: 5.57 | CX LogD: 5.40 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.13 | Np Likeness Score: 0.17 |
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):