Standard InChI: InChI=1S/C20H22O5S/c1-23-16-8-11-7-12(10-21)14-9-15(22)17(26-4)6-5-13(14)18(11)20(25-3)19(16)24-2/h5-6,8-9,12,21H,7,10H2,1-4H3/t12-/m1/s1
Standard InChI Key: GWQSWLMEYHNEJW-GFCCVEGCSA-N
Associated Targets(Human)
KB 17409 Activities
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A549 127892 Activities
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RPMI-7951 420 Activities
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HCT-8 3484 Activities
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TE-671 161 Activities
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Associated Targets(non-human)
P388 20296 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: 374.46
Molecular Weight (Monoisotopic): 374.1188
AlogP: 3.09
#Rotatable Bonds: 5
Polar Surface Area: 64.99
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 2.86
CX LogP: 2.25
CX LogD: 2.25
Aromatic Rings: 2
Heavy Atoms: 26
QED Weighted: 0.81
Np Likeness Score: 1.13
References
1.Gracheva IA,Shchegravina ES,Schmalz HG,Beletskaya IP,Fedorov AY. (2020) Colchicine Alkaloids and Synthetic Analogues: Current Progress and Perspectives., 63 (19.0):[PMID:32432867][10.1021/acs.jmedchem.0c00222]
