Compounds

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
69.10

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA375649

Name:
N-((2-(4-fluorophenyl)-3-(2-((S)-1-phenylethyl)pyrimidin-4-yl)H-imidazo[1,2Show More⌵

Mol. Formula:
C28H24FN5O

M.W.:
465.53

Type:
Small molecule

AlogP:
5.39

Polar Surface Area:
72.18

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA221577

Name:
(2-(4-fluorophenyl)-3-(2-((S)-1-phenylethyl)pyrimidin-4-yl)H-imidazo[1,2-a]Show More⌵

Mol. Formula:
C28H26FN5O

M.W.:
467.55

Type:
Small molecule

AlogP:
5.74

Polar Surface Area:
55.55

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA221758

Name:
(2-(4-fluorophenyl)-3-(2-((S)-1-phenylethyl)pyrimidin-4-yl)H-imidazo[1,2-a]Show More⌵

Mol. Formula:
C27H24FN5O

M.W.:
453.52

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
66.55

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA364448

Name:
2-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-1-Show More⌵

Mol. Formula:
C23H27FN4

M.W.:
378.50

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
57.94

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA365076

Name:
4-[5-(4-Fluoro-phenyl)-2-(1-methyl-piperidin-4-yl)-1H-imidazol-4-yl]-pyridiShow More⌵

Mol. Formula:
C20H21FN4

M.W.:
336.41

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
44.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

Lasalocid

Name:
6-{7-[5-Ethyl-5-(5-ethyl-5-hydroxy-6-methyl-tetrahydro-pyran-2-yl)-3-methylShow More⌵

Mol. Formula:
C34H54O8

M.W.:
590.80

30 activity values

13 unique targets

Type:
Small molecule

AlogP:
5.84

Polar Surface Area:
133.52

HBA:
7

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA95393

Name:
5-Amino-1-[3,5-dichloro-4-(4-cyano-benzoyl)-benzyl]-1H-[1,2,3]triazole-4-caShow More⌵

Mol. Formula:
C18H12Cl2N6O2

M.W.:
415.24

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
140.68

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA99042

Name:
5-Amino-1-[3,5-dichloro-4-(4-iodo-benzoyl)-benzyl]-1H-[1,2,3]triazole-4-carShow More⌵

Mol. Formula:
C17H12Cl2IN5O2

M.W.:
516.13

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
116.89

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA99459

Name:
4-[4-(5-Amino-4-carbamoyl-[1,2,3]triazol-1-ylmethyl)-2,6-dichloro-benzoyl]-Show More⌵

Mol. Formula:
C19H15Cl2N5O4

M.W.:
448.27

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
143.19

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA97477

Name:
5-Amino-1-[3,5-dichloro-4-(3,4-dichloro-benzoyl)-benzyl]-1H-[1,2,3]triazoleShow More⌵

Mol. Formula:
C17H11Cl4N5O2

M.W.:
459.12

Type:
Small molecule

AlogP:
3.85

Polar Surface Area:
116.89

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA319935

Name:
5-Amino-1-[4-(2,6-dichloro-benzoyl)-benzyl]-1H-[1,2,3]triazole-4-carboxylicShow More⌵

Mol. Formula:
C17H13Cl2N5O2

M.W.:
390.23

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
116.89

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA316636

Name:
5-Amino-1-[4-(4-bromo-benzoyl)-3,5-dichloro-benzyl]-1H-[1,2,3]triazole-4-caShow More⌵

Mol. Formula:
C17H12BrCl2N5O2

M.W.:
469.13

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
116.89

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA98928

Name:
5-Amino-1-(4-chloro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid amide

Mol. Formula:
C10H10ClN5O

M.W.:
251.68