Standard InChI: InChI=1S/C28H27NO5/c1-18(28-23(30)15-20(16-24(28)31)19-9-5-4-6-10-19)29-22-11-7-8-12-25(22)34-21-13-14-26(32-2)27(17-21)33-3/h4-14,17,20,29H,15-16H2,1-3H3/b28-18-
Standard InChI Key: JYHZXWRVJCHCBP-VEILYXNESA-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: 457.53
Molecular Weight (Monoisotopic): 457.1889
AlogP: 5.90
#Rotatable Bonds: 7
Polar Surface Area: 73.86
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.74
CX Basic pKa:
CX LogP: 4.79
CX LogD: 4.79
Aromatic Rings: 3
Heavy Atoms: 34
QED Weighted: 0.35
Np Likeness Score: -0.47
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]
