Standard InChI: InChI=1S/C28H20O10/c29-21-11-17(12-22(30)25(21)33)27(35)37-19-7-3-15(4-8-19)1-2-16-5-9-20(10-6-16)38-28(36)18-13-23(31)26(34)24(32)14-18/h1-14,29-34H/b2-1+
Standard InChI Key: ZPTVKNSOPWKEFO-OWOJBTEDSA-N
Associated Targets(Human)
NCI-H1703 410 Activities
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NCI-H1299 3248 Activities
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NCI-H1650 1118 Activities
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PC-9 1037 Activities
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Fatty acid synthase 3390 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
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Properties
Molecular Weight: 516.46
Molecular Weight (Monoisotopic): 516.1056
AlogP: 4.53
#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: 5.81
CX LogD: 5.65
Aromatic Rings: 4
Heavy Atoms: 38
QED Weighted: 0.09
Np Likeness Score: 0.23
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]
