Standard InChI: InChI=1S/C18H17NO4S/c1-21-12-8-10(9-13(22-2)17(12)23-3)16(20)18-15(19)11-6-4-5-7-14(11)24-18/h4-9H,19H2,1-3H3
Standard InChI Key: FXEBQYJUWASDMF-UHFFFAOYSA-N
Associated Targets(Human)
MOLT-4 49676 Activities
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CCRF-CEM 65223 Activities
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Tubulin 5180 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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FM3A 1296 Activities
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Beta tubulin 90 Activities
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Tubulin beta chain 424 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 343.40
Molecular Weight (Monoisotopic): 343.0878
AlogP: 3.74
#Rotatable Bonds: 5
Polar Surface Area: 70.78
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 3.79
CX LogD: 3.79
Aromatic Rings: 3
Heavy Atoms: 24
QED Weighted: 0.71
Np Likeness Score: -0.70
References
1.Romagnoli R, Baraldi PG, Jung MK, Iaconinoto MA, Carrion MD, Remusat V, Preti D, Tabrizi MA, Francesca F, De Clercq E, Balzarini J, Hamel E.. (2005) Synthesis and preliminary biological evaluation of new anti-tubulin agents containing different benzoheterocycles., 15 (18):[PMID:16005627][10.1016/j.bmcl.2005.06.022]
2.Romagnoli R, Baraldi PG, Carrion MD, Lopez Cara C, Preti D, Fruttarolo F, Pavani MG, Tabrizi MA, Tolomeo M, Grimaudo S, Di Cristina A, Balzarini J, Hadfield JA, Brancale A, Hamel E.. (2007) Synthesis and biological evaluation of 2- and 3-aminobenzo[b]thiophene derivatives as antimitotic agents and inhibitors of tubulin polymerization., 50 (9):[PMID:17419607][10.1021/jm070050f]
3.Romagnoli R, Baraldi PG, Lopez-Cara C, Preti D, Aghazadeh Tabrizi M, Balzarini J, Bassetto M, Brancale A, Fu XH, Gao Y, Li J, Zhang SZ, Hamel E, Bortolozzi R, Basso G, Viola G.. (2013) Concise synthesis and biological evaluation of 2-Aroyl-5-amino benzo[b]thiophene derivatives as a novel class of potent antimitotic agents., 56 (22):[PMID:24164557][10.1021/jm4013938]
