Standard InChI: InChI=1S/C25H28O5/c1-16-10-19(12-17-6-8-21(27-2)23(14-17)29-4)25(26)20(11-16)13-18-7-9-22(28-3)24(15-18)30-5/h6-9,12-16H,10-11H2,1-5H3/b19-12+,20-13+
Standard InChI Key: ROLCMYQRKXGMSQ-KVOOEGMKSA-N
Associated Targets(Human)
GCIY 164 Activities
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HCT-116 91556 Activities
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DLD-1 17511 Activities
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A549 127892 Activities
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ACHN 49357 Activities
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Huh-7 12904 Activities
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MCF7 126967 Activities
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A-431 6446 Activities
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HuCCT-1 128 Activities
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8505C 583 Activities
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G-361 890 Activities
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PC-3 62116 Activities
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Molecule Features
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
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Properties
Molecular Weight: 408.49
Molecular Weight (Monoisotopic): 408.1937
AlogP: 5.19
#Rotatable Bonds: 6
Polar Surface Area: 53.99
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 5.25
CX LogD: 5.25
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.62
Np Likeness Score: 0.03
References
1.Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081][10.1016/j.ejmech.2020.112177]
