Standard InChI: InChI=1S/C27H25NO4/c1-18(27-24(29)16-20(17-25(27)30)19-8-4-3-5-9-19)28-23-10-6-7-11-26(23)32-22-14-12-21(31-2)13-15-22/h3-15,20,28H,16-17H2,1-2H3/b27-18-
Standard InChI Key: XBTNYCSEEQGFFR-IMRQLAEWSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
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HeLa 62764 Activities
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HMEC-1 426 Activities
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Tubulin 5180 Activities
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Associated Targets(non-human)
Tubulin 2175 Activities
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L1210 27553 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: 427.50
Molecular Weight (Monoisotopic): 427.1784
AlogP: 5.89
#Rotatable Bonds: 6
Polar Surface Area: 64.63
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.75
CX Basic pKa:
CX LogP: 4.95
CX LogD: 4.95
Aromatic Rings: 3
Heavy Atoms: 32
QED Weighted: 0.39
Np Likeness Score: -0.51
References
1.Bueno O, Gargantilla M, Estévez-Gallego J, Martins S, Díaz JF, Camarasa MJ, Liekens S, Pérez-Pérez MJ, Priego EM.. (2019) Diphenyl ether derivatives occupy the expanded binding site of cyclohexanedione compounds at the colchicine site in tubulin by movement of the αT5 loop., 171 [PMID:30921759][10.1016/j.ejmech.2019.03.045]
