Alternatived Products of [ 1014691-61-2 ]
Product Details of [ 1014691-61-2 ]
CAS No. : 1014691-61-2
MDL No. : MFCD12828770
Formula :
C19 H18 N2 O5 S2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : NDFKBGWLUHKMFY-UHFFFAOYSA-N
M.W :
418.49
Pubchem ID : 46233311
Synonyms :
Chemical Name : Methyl 3-(N-(2-methoxy-4-(phenylamino)phenyl)sulfamoyl)thiophene-2-carboxylate
Calculated chemistry of [ 1014691-61-2 ]
Physicochemical Properties
Num. heavy atoms :
28
Num. arom. heavy atoms :
17
Fraction Csp3 :
0.11
Num. rotatable bonds :
8
Num. H-bond acceptors :
5.0
Num. H-bond donors :
2.0
Molar Refractivity :
108.75
TPSA :
130.35 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.13 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.16
Log Po/w (XLOGP3) :
3.83
Log Po/w (WLOGP) :
4.98
Log Po/w (MLOGP) :
1.88
Log Po/w (SILICOS-IT) :
2.97
Consensus Log Po/w :
3.36
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.77
Solubility :
0.00713 mg/ml ; 0.000017 mol/l
Class :
Moderately soluble
Log S (Ali) :
-6.26
Solubility :
0.000228 mg/ml ; 0.000000546 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-6.84
Solubility :
0.0000606 mg/ml ; 0.000000145 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
3.68
Safety of [ 1014691-61-2 ]
Application In Synthesis of [ 1014691-61-2 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 1014691-61-2 ]
1
C15 H15 N3 O3
[ No CAS ]
[ 1014691-61-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: hydrogen
2: triethylamine / dichloromethane
Reference:
[1]Mao, Jian-Hui; Wang, Yong-Bin; Yang, Limin; Xiang, Shao-Hua; Wu, Quan-Hao; Cui, Yuan; Lu, Qian; Lv, Jie; Li, Shaoyu; Tan, Bin
[Nature Chemistry, 2021, vol. 13, # 10, p. 982 - 991]
2
[ 62-53-3 ]
[ 1014691-61-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: C55 H43 O4 P / dichloromethane; methanol / 144 h / 20 °C
2: hydrogen
3: triethylamine / dichloromethane
Reference:
[1]Mao, Jian-Hui; Wang, Yong-Bin; Yang, Limin; Xiang, Shao-Hua; Wu, Quan-Hao; Cui, Yuan; Lu, Qian; Lv, Jie; Li, Shaoyu; Tan, Bin
[Nature Chemistry, 2021, vol. 13, # 10, p. 982 - 991]
3
[ 5840-10-8 ]
[ 59337-92-7 ]
[ 1014691-61-2 ]
Yield Reaction Conditions Operation in experiment
With triethylamine In dichloromethane
Reference:
[1]Mao, Jian-Hui; Wang, Yong-Bin; Yang, Limin; Xiang, Shao-Hua; Wu, Quan-Hao; Cui, Yuan; Lu, Qian; Lv, Jie; Li, Shaoyu; Tan, Bin
[Nature Chemistry, 2021, vol. 13, # 10, p. 982 - 991]
4
C9 H10 N2 O3
[ No CAS ]
[ 1014691-61-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: C55 H43 O4 P / dichloromethane; methanol / 144 h / 20 °C
2: hydrogen
3: triethylamine / dichloromethane
Reference:
[1]Mao, Jian-Hui; Wang, Yong-Bin; Yang, Limin; Xiang, Shao-Hua; Wu, Quan-Hao; Cui, Yuan; Lu, Qian; Lv, Jie; Li, Shaoyu; Tan, Bin
[Nature Chemistry, 2021, vol. 13, # 10, p. 982 - 991]