Compounds

ALA4177311

Name:
[2-(pyrimidin-2-ylamino)thiazol-4-yl]-[4-[5-(trifluoromethyl)-2-pyridyl]pipShow More⌵

Mol. Formula:
C18H16F3N7OS

M.W.:
435.44

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
87.14

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4176909

Name:
3-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazine-1-carbonyl)-1H-1,2,4-triazShow More⌵

Mol. Formula:
C13H13F3N6O2

M.W.:
342.28

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
97.98

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4176579

Name:
6-((5-(benzylamino)-1,3,4-thiadiazol-2-ylthio)methyl)-1,3,5-triazine-2,4-diShow More⌵

Mol. Formula:
C13H14N8S2

M.W.:
346.45

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.79

Polar Surface Area:
128.52

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4176470

Name:
N-(4-(N-(2-(pyridin-4-yl)ethyl)sulfamoyl)phenyl)acetamide

Mol. Formula:
C15H17N3O3S

M.W.:
319.39

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
88.16

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4176416

Name:
2-(3H-imidazo[4,5-b]pyridin-2-ylthio)-N-(thiazol-2-yl)acetamide

Mol. Formula:
C11H9N5OS2

M.W.:
291.36

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
83.56

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4176350

Name:
methyl 3-(4-chlorophenylsulfonyloxy)benzo[b]thiophene-2-carboxylate

Mol. Formula:
C16H11ClO5S2

M.W.:
382.85

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
69.67

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4176016

Name:
1-((3-chloro-4-fluorophenoxy)methyl)-N-(pyridin-4-yl)-1H-pyrazole-3-carboxaShow More⌵

Mol. Formula:
C16H12ClFN4O2

M.W.:
346.75

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.36

Polar Surface Area:
69.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4175957

Name:
N-(2-(3-(trifluoromethyl)pyridin-2-ylamino)ethyl)pyrazine-2-carboxamide

Mol. Formula:
C13H12F3N5O

M.W.:
311.27

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
79.80

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4175510

Name:
N-(5-benzamido-2-methylphenyl)-2-methylpyrimidine-4-carboxamide

Mol. Formula:
C20H18N4O2

M.W.:
346.39

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
83.98

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4174185

Name:
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(phenoxymethyl)furan-2-carboxylate

Mol. Formula:
C16H15N5O4

M.W.:
341.33

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
139.38

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4173546

Name:
1-(5-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazine-1-carbonyl)-1H-pyrrol-3Show More⌵

Mol. Formula:
C17H17F3N4O2

M.W.:
366.34

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
69.30

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4173217

Name:
2-(3-cyano-1H-1,2,4-triazol-1-yl)-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamiShow More⌵

Mol. Formula:
C13H14N6O3S

M.W.:
334.36

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.05

Polar Surface Area:
143.76

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4173033

Name:
N-(4-(dimethylamino)benzyl)-4-(1H-1,2,4-triazol-1-yl)benzamide

Mol. Formula:
C18H19N5O

M.W.:
321.38

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
63.05

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4172623

Name:
2-methyl-N-(4-(2-oxo-2-(phenylamino)ethyl)thiazol-2-yl)furan-3-carboxamide

Mol. Formula:
C17H15N3O3S

M.W.:
341.39

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
84.23

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4172554

Name:
5-methyl-N-(2-(3-(trifluoromethyl)pyridin-2-ylamino)ethyl)pyrazine-2-carboxShow More⌵

Mol. Formula:
C14H14F3N5O

M.W.:
325.29

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
79.80

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4172416

Name:
(3-cyclopropyl-1H-pyrazol-5-yl)(4-(5-(trifluoromethyl)pyridin-2-yl)piperaziShow More⌵

Mol. Formula:
C17H18F3N5O

M.W.:
365.36

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
65.12

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA4172068

Name:
4-[4-[5-(trifluoromethyl)-2-pyridyl]piperazine-1-carbonyl]-1,3-dihydro-imidShow More⌵

Mol. Formula:
C14H14F3N5O2

M.W.:
341.29

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.08

Polar Surface Area:
85.09

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4171668

Name:
1-((2-ethyl-5-methyl-2H-imidazol-4-yl)methyl)-4-(5-(trifluoromethyl)pyridinShow More⌵

Mol. Formula:
C17H22F3N5

M.W.:
353.39

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
44.09

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4170758

Name:
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(pyridin-2-yl)acetamide

Mol. Formula:
C16H12N6OS

M.W.:
336.38

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
96.45

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4170092

Name:
2-((4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methyl)imidazo[1,2-a]Show More⌵

Mol. Formula:
C18H18F3N5

M.W.:
361.37

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
36.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS