Standard InChI: InChI=1S/C16H14ClNO3S2/c1-16(2,3)12-5-9-13(22-12)15(21)23-14(18-9)7-4-8(17)11(20)6-10(7)19/h4-6,19-20H,1-3H3
Standard InChI Key: TVVLRABUDZUQRE-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
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MAP kinase p38 1586 Activities
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HT-29 80576 Activities
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Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
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Associated Targets(non-human)
C6 2371 Activities
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Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 27 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: 367.88
Molecular Weight (Monoisotopic): 367.0104
AlogP: 4.75
#Rotatable Bonds: 1
Polar Surface Area: 70.42
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.01
CX Basic pKa:
CX LogP: 6.04
CX LogD: 5.51
Aromatic Rings: 3
Heavy Atoms: 23
QED Weighted: 0.65
Np Likeness Score: -0.63
References
1.Juszczak M, Walczak K, Matysiak J, Lemieszek MK, Langner E, Karpińska MM, Pożarowski P, Niewiadomy A, Rzeski W.. (2016) New derivative of 2-(2,4-dihydroxyphenyl)thieno-1,3-thiazin-4-one (BChTT) elicits antiproliferative effect via p38-mediated cell cycle arrest in cancer cells., 24 (6):[PMID:26897091][10.1016/j.bmc.2016.02.009]
