CAS RN: 1164464-14-5
TG6-129
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- Product code: starshine_CAS1164464-14-5
- Purity/Analytical Methods: >99.0%
1164464-14-5 / (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
TG6-129 | RefChem:1099766 | MLS000548650
Basic Information
CAS
1164464-14-5
Multi CAS
Yes
Molecular Formula
C20H18FN5O3S3
Molecular Weight
491.600000
Exact Mass
491.055581
SMILES
CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)/C=C/C3=CC=C(C=C3)F
InChI
InChI=1S/C20H18FN5O3S3/c1-2-18-24-25-20(31-18)26-32(28,29)16-10-8-15(9-11-16)22-19(30)23-17(27)12-5-13-3-6-14(21)7-4-13/h3-12H,2H2,1H3,(H,25,26)(H2,22,23,27,30)/b12-5+
InChIKey
SYSMVOANBVDZNG-LFYBBSHMSA-N
Synonyms
TG6-129
RefChem:1099766
MLS000548650
(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CHEMBL1372836
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.1
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
126.33
TPSA
113.08
LogP / Solubility
WLOGP
3.57
MLOGP
3.17
XLogP3
3.8
Consensus LogP
3.51
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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