Compounds

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
70.59

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3822673

Name:
N-(2-Methoxy-4-((3-(4-methylpiperazin-1-yl)propyl)carbamoyl)phenyl)thieno[3Show More⌵

Mol. Formula:
C23H28N6O3S

M.W.:
468.58

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.32

Polar Surface Area:
99.69

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3822610

Name:
N-(2-Methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl)thieno[3,2-d]pyrimidinShow More⌵

Mol. Formula:
C20H21N5O3S

M.W.:
411.49

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
87.66

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3823489

Name:
5-[4-(methanesulfonyl)phenyl]-1-[1-(3-methylbutyl)piperidin-4-yl]-1H-pyrazoShow More⌵

Mol. Formula:
C23H30N4O2S

M.W.:
426.59

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
68.09

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3822863

Name:
5-[4-(methanesulfonyl)phenyl]-1-[1-(5-methylpyridin-2-yl)piperidin-4-yl]-1HShow More⌵

Mol. Formula:
C24H25N5O2S

M.W.:
447.56

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
80.98

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3824187

Name:
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-[4-(methanesulfonyl)phenyl]-1Show More⌵

Mol. Formula:
C24H26N6O2S

M.W.:
462.58

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
93.87

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3822488

Name:
1,1-difluoro-2-methylpropan-2-yl 4-{5-[4-(methanesulfonyl)phenyl]-1H-pyrazoShow More⌵

Mol. Formula:
C23H26F2N4O4S

M.W.:
492.55

5 activity values

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
94.39

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3822762

Name:
2-methylpropyl 4-{5-[4-(methanesulfonyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-1Show More⌵

Mol. Formula:
C23H28N4O4S

M.W.:
456.57

5 activity values

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
94.39

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3822759

Name:
tert-butyl 4-{5-[4-(methanesulfonyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-1-yl}Show More⌵

Mol. Formula:
C23H28N4O4S

M.W.:
456.57

5 activity values

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
94.39

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3817958

Name:
(S)-1-((3aS,4R,7aR)-2-Benzyl-3-oxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-cShow More⌵

Mol. Formula:
C21H23N3O2

M.W.:
349.43

6 activity values

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
64.41

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3818673

Name:
2-(4-methylphenyl)-1-methyl-4-(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofurShow More⌵

Mol. Formula:
C24H32N2O

M.W.:
364.53

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
15.71

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3819109

Name:
1-(4-methoxyphenyl)-4-(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)Show More⌵

Mol. Formula:
C25H34N2O2

M.W.:
394.56

Type:
Small molecule

AlogP:
5.05

Polar Surface Area:
24.94

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3808502

Name:
5-fluoro-2-(5-(isoxazol-3-yl)-1-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazol-3-yShow More⌵

Mol. Formula:
C14H9F6N5O2

M.W.:
393.25

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
89.86

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3809412

Name:
5-fluoro-2-(5-(isoxazol-3-yl)-1-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl)pyrShow More⌵

Mol. Formula:
C13H9F4N5O2

M.W.:
343.24

Type:
Small molecule

AlogP:
2.79

Polar Surface Area:
89.86

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3808837

Name:
5-fluoro-2-(1-((3-fluoropyridin-2-yl)methyl)-5-(isoxazol-3-yl)-1H-pyrazol-3Show More⌵

Mol. Formula:
C16H10F2N6O2

M.W.:
356.29

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
102.75

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3809082

Name:
2-(1-(2,4-difluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)-5-fluoropyrimiShow More⌵

Mol. Formula:
C17H10F3N5O2

M.W.:
373.29

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
89.86

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3808494

Name:
5-fluoro-2-(1-((3-fluorothiophen-2-yl)methyl)-5-(isoxazol-3-yl)-1H-pyrazol-Show More⌵

Mol. Formula:
C15H9F2N5O2S

M.W.:
361.33

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
89.86

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3810301

Name:
5-fluoro-2-(1-(2-fluoro-3-methylbenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)pShow More⌵

Mol. Formula:
C18H13F2N5O2

M.W.:
369.33

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
89.86

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3808807

Name:
2-(1-(3-chloro-2-fluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)-5-fluoropShow More⌵

Mol. Formula:
C17H10ClF2N5O2

M.W.:
389.75