Compounds

ALA5209242

Name:
(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(4-(methShow More⌵

Mol. Formula:
C20H15F6N5O3S

M.W.:
519.43

51 activity values

7 unique targets

Type:
---

AlogP:
3.84

Polar Surface Area:
119.97

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4645904

Name:
2-(1,1,1,3,3,3-hexafluoro-2-(2-fluorobenzamido)propan-2-ylamino)-4,5,6,7-teShow More⌵

Mol. Formula:
C19H16F7N3O2S

M.W.:
483.41

6 activity values

3 unique targets

Type:
Unknown

AlogP:
4.53

Polar Surface Area:
84.22

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4637077

Name:
5-methoxythieno[3,2-d]isothiazole

Mol. Formula:
C6H5NOS2

M.W.:
171.25

4 activity values

1 unique targets

Type:
Unknown

AlogP:
2.37

Polar Surface Area:
22.12

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4458289

Name:
[4-isothiocyanatobut-1-enyl]-oxidophenylsulfonium

Mol. Formula:
C11H11NOS2

M.W.:
237.35

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.80

Polar Surface Area:
35.42

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4446133

Name:
Ratjadone C

Mol. Formula:
C28H40O5

M.W.:
456.62

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.98

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4440028

Name:
(S)-[3,5-bis(trifluoromethyl)phenyl][4-isothiocyanatobut-1-enyl]-oxidosulfoShow More⌵

Mol. Formula:
C13H9F6NOS2

M.W.:
373.34

54 activity values

8 unique targets

Type:
Unknown

AlogP:
4.84

Polar Surface Area:
35.42

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4088268

Name:
Anguinomycin D

Mol. Formula:
C32H48O4

M.W.:
496.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.47

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4077955

Name:
(5S,6S)-6-((1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl)-5-methyl-5,6-dihydro-2HShow More⌵

Mol. Formula:
C15H22O2

M.W.:
234.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.65

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3987137

Name:
(Z)-isopropyl 3-(3-(3-chloro-5-isopropoxyphenyl)-1H-1,2,4-triazol-1-yl)acryShow More⌵

Mol. Formula:
C17H20ClN3O3

M.W.:
349.82

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
66.24

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3986982

Name:
(Z)-3-[5-(3-Chloro-phenyl)-1H-[1,2,4]triazol-3-yl]-acrylic acid isopropyl eShow More⌵

Mol. Formula:
C14H14ClN3O2

M.W.:
291.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
67.87

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3986064

Name:
(Z)-pyridin-2-ylmethyl 3-(3-(2-isopropoxy-6-(trifluoromethyl)pyridin-4-yl)-Show More⌵

Mol. Formula:
C20H18F3N5O3

M.W.:
433.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
92.02

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3985910

Name:
(Z)-azetidin-3-yl 3-(3-(3-methoxy-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazShow More⌵

Mol. Formula:
C16H15F3N4O3

M.W.:
368.32

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
78.27

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3983477

Name:
(Z)-isopropyl 3-(3-(5-chlorothiophen-3-yl)-1H-1,2,4-triazol-1-yl)acrylate

Mol. Formula:
C12H12ClN3O2S

M.W.:
297.77

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
57.01

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3982070

Name:
(Z)-cyclopentyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate

Mol. Formula:
C16H16ClN3O2

M.W.:
317.78

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
57.01

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3980512

Name:
(E)-N-(3-Chloro-phenyl)-3-[3-(3-chloro-phenyl)-[1,2,4]-triazol-1-yl]-acryl Show More⌵

Mol. Formula:
C17H12Cl2N4O

M.W.:
359.22

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
59.81

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3980322

Name:
(Z)-3-[3-(3,5-Dichloro-phenyl)-[1,2,4]triazol-1-yl]-acrylic acid ethyl esteShow More⌵

Mol. Formula:
C13H11Cl2N3O2

M.W.:
312.16

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
57.01

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3978934

Name:
(E)-isopropyl 3-(3-(3-(2-(pyrrolidin-1-yl)ethoxy)-5-(trifluoromethyl)phenylShow More⌵

Mol. Formula:
C21H25F3N4O3

M.W.:
438.45

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
69.48

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3975270

Name:
(Z)-isopropyl 3-(3-(3-(2-(dimethylamino)ethoxy)-5-(trifluoromethyl)phenyl)-Show More⌵

Mol. Formula:
C19H23F3N4O3

M.W.:
412.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
69.48

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3970946

Name:
(Z)-methyl 3-(3-(3-chloro-5-methoxyphenyl)-1H-1,2,4-triazol-1-yl)acrylate

Mol. Formula:
C13H12ClN3O3

M.W.:
293.71

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
66.24

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3970691

Name:
(Z)-isopropyl 3-(3-(m-tolyl)-1H-1,2,4-triazol-1-yl)acrylate

Mol. Formula:
C15H17N3O2

M.W.:
271.32

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
57.01

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS