Compounds

ALA4100701

Name:
4-(((4-([1,1'-Biphenyl]-4-yl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl)thio)Show More⌵

Mol. Formula:
C32H21Cl2N5O2S2

M.W.:
642.59

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.70

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4099761

Name:
4-(((5-cyano-4-(2,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)meShow More⌵

Mol. Formula:
C26H15Cl4N5O2S2

M.W.:
635.39

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.34

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4099283

Name:
4-(((4-(4-Chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methylShow More⌵

Mol. Formula:
C27H20ClN5O2S2

M.W.:
546.08

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4094744

Name:
4-(((5-Cyano-4-(2,6-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)meShow More⌵

Mol. Formula:
C27H19Cl2N5O2S2

M.W.:
580.52

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.34

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4084263

Name:
4-(((5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)methyl)-N-((2,6-Show More⌵

Mol. Formula:
C26H17Cl2N5O2S2

M.W.:
566.50

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.03

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4082985

Name:
4-(((4-([1,1'-biphenyl]-4-yl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl)thio)Show More⌵

Mol. Formula:
C32H22ClN5O2S2

M.W.:
608.15

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.05

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA4081740

Name:
4-(((4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methylShow More⌵

Mol. Formula:
C26H16Cl3N5O2S2

M.W.:
600.94

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.69

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4080140

Name:
4-(((4-(2-Chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methylShow More⌵

Mol. Formula:
C27H20ClN5O2S2

M.W.:
546.08

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4078919

Name:
4-(((4-(4-Chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methylShow More⌵

Mol. Formula:
C26H17Cl2N5O2S2

M.W.:
566.50

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.03

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4077378

Name:
N-((4-Chlorophenyl)carbamothioyl)-4-(((5-cyano-4-(2,4-dichlorophenyl)-6-oxoShow More⌵

Mol. Formula:
C26H16Cl3N5O2S2

M.W.:
600.94

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.69

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4075312

Name:
4-(((4-(2-Chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methylShow More⌵

Mol. Formula:
C26H17Cl2N5O2S2

M.W.:
566.50

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.03

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4073928

Name:
4-(((4-(2-Chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methylShow More⌵

Mol. Formula:
C26H16Cl3N5O2S2

M.W.:
600.94

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.69

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4073170

Name:
4-(((5-Cyano-4-(2,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)meShow More⌵

Mol. Formula:
C27H19Cl2N5O2S2

M.W.:
580.52

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.34

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4068316

Name:
N-((4-Chlorophenyl)carbamothioyl)-4-(((5-cyano-6-oxo-4-phenyl-1,6-dihydropyShow More⌵

Mol. Formula:
C26H18ClN5O2S2

M.W.:
532.05

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4062555

Name:
N-(4-chlorophenylcarbamothioyl)-4-((5-cyano-4-(2,6-dichlorophenyl)-6-oxo-1,Show More⌵

Mol. Formula:
C26H16Cl3N5O2S2

M.W.:
600.94

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.69

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4060611

Name:
4-(((5-Cyano-4-(2,6-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)meShow More⌵

Mol. Formula:
C26H15Cl4N5O2S2

M.W.:
635.39

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.34

Polar Surface Area:
110.67

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA3098271

Name:
(E)-4-(2,4-dichlorobenzylideneamino)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-tShow More⌵

Mol. Formula:
C13H8Cl2N6S

M.W.:
351.22

10 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
68.85

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3098269

Name:
(E)-4-(2-fluorobenzylideneamino)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol

Mol. Formula:
C13H9FN6S

M.W.:
300.32

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
68.85

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3098264

Name:
(E)-4-(benzylideneamino)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol

Mol. Formula:
C13H10N6S

M.W.:
282.33

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
68.85

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3098262

Name:
4-((E)-((E)-3-phenylallylidene)amino)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-Show More⌵

Mol. Formula:
C15H12N6S

M.W.:
308.37

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
68.85

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS