Standard InChI: InChI=1S/C25H23NO6/c1-28-20-11-16(12-21(29-2)24(20)30-3)23(27)22-18-10-9-17(13-19(18)32-25(22)26)31-14-15-7-5-4-6-8-15/h4-13H,14,26H2,1-3H3
Standard InChI Key: CZEDOAGLSQQKSG-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
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HT-29 80576 Activities
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Daoy 570 Activities
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HL-60 67320 Activities
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SEM 217 Activities
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Jurkat 10389 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: 433.46
Molecular Weight (Monoisotopic): 433.1525
AlogP: 4.85
#Rotatable Bonds: 8
Polar Surface Area: 93.15
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.60
CX LogD: 4.60
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.40
Np Likeness Score: -0.05
References
1.Oliva P,Romagnoli R,Manfredini S,Brancale A,Ferla S,Hamel E,Ronca R,Maccarinelli F,Giacomini A,Rruga F,Mariotto E,Viola G,Bortolozzi R. (2020) Design, synthesis, in vitro and in vivo biological evaluation of 2-amino-3-aroylbenzo[b]furan derivatives as highly potent tubulin polymerization inhibitors., 200 [PMID:32417696][10.1016/j.ejmech.2020.112448]
