Compounds

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
63.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA4073151

Name:
(R)-4-(1-oxo-1-(3-(pyrrolidin-1-yl)propylamino)propan-2-yl)phenyl trifluoroShow More⌵

Mol. Formula:
C17H24ClF3N2O4S

M.W.:
444.90

Type:
Small molecule

AlogP:
2.62

Polar Surface Area:
75.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4064564

Name:
2-(2-chloro-3-propionylphenyl)acetic acid

Mol. Formula:
C11H11ClO3

M.W.:
226.66

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4061791

Name:
(R)-4-(1-oxo-1-(2-(pyrrolidin-1-yl)ethylamino)propan-2-yl)phenyl trifluoromShow More⌵

Mol. Formula:
C16H22ClF3N2O4S

M.W.:
430.88

Type:
Small molecule

AlogP:
2.23

Polar Surface Area:
75.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3426952

Name:
4-((5-(4-fluorophenylcarbamoyl)pyridin-2-ylthio)methyl)phenylboronic acid

Mol. Formula:
C19H16BFN2O3S

M.W.:
382.23

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3426951

Name:
2-(2-(5-(4-fluorophenylcarbamoyl)pyridin-2-ylthio)ethyl)phenylboronic acid

Mol. Formula:
C20H18BFN2O3S

M.W.:
396.25

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3426950

Name:
6-((5-(4-fluorophenylcarbamoyl)pyridin-2-ylthio)methyl)benzo[d][1,3]dioxol-Show More⌵

Mol. Formula:
C20H16BFN2O5S

M.W.:
426.23

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3426949

Name:
4-fluoro-2-((5-(4-fluorophenylcarbamoyl)pyridin-2-ylthio)methyl)phenylboronShow More⌵

Mol. Formula:
C19H15BF2N2O3S

M.W.:
400.22

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3426948

Name:
3-((5-(4-fluorophenylcarbamoyl)pyridin-2-ylthio)methyl)phenylboronic acid

Mol. Formula:
C19H16BFN2O3S

M.W.:
382.23

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3426947

Name:
4-(5-(4-fluorophenylcarbamoyl)pyridin-2-ylthio)butylboronic acid

Mol. Formula:
C16H18BFN2O3S

M.W.:
348.21

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3426946

Name:
2-((5-(4-fluorophenylcarbamoyl)pyridin-2-ylthio)methyl)-4,5-dimethoxyphenylShow More⌵

Mol. Formula:
C21H20BFN2O5S

M.W.:
442.28

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3426945

Name:
2-((5-(4-fluorophenylcarbamoyl)pyridin-2-ylthio)methyl)-4-methoxyphenylboroShow More⌵

Mol. Formula:
C20H18BFN2O4S

M.W.:
412.25

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2024084

Name:
4-{(2S)-1-[(methylsulfonyl)amino]-1-oxopropan-2-yl}phenyl trifluoromethanesShow More⌵

Mol. Formula:
C11H12F3NO6S2

M.W.:
375.35

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
106.61

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2024083

Name:
(S)-2-(4-(trifluoromethylsulfonyloxy)phenyl)propanoic acid

Mol. Formula:
C10H9F3O5S

M.W.:
298.24

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
80.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2024082

Name:
4-{(2R)-1-[(cyclopropylsulfonyl)amino]-1-oxopropan-2-yl}phenyl trifluorometShow More⌵

Mol. Formula:
C13H14F3NO6S2

M.W.:
401.38

3 unique targets

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
106.61

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA244139

Name:
2-(3-Isobutyl-phenyl)-propionic acid

Mol. Formula:
C13H18O2

M.W.:
206.28

4 activity values

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA192965

Name:
(S)-2-[(R)-2-(4-Isobutyl-phenyl)-propionylamino]-propionic acid

Mol. Formula:
C16H23NO3

M.W.:
277.36

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

(R)-(-)-Ketoprofen

Name:
(R)-2-(3-Benzoyl-phenyl)-propionic acid

Mol. Formula:
C16H14O3

M.W.:
254.29

32 activity values

19 unique targets

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA190829

Name:
2-(3-Butyl-phenyl)-propionic acid

Mol. Formula:
C13H18O2

M.W.:
206.28

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA190998

Name:
2-(4-Thiophen-2-yl-phenyl)-propionic acid

Mol. Formula:
C13H12O2S

M.W.:
232.30