Compounds

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
67.77

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3104813

Name:
N-benzyl-2-(1-benzyl-1H-pyrazol-4-yl)-4-methylthia
Show More⌵

Mol. Formula:
C22H20N4OS

M.W.:
388.50

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
59.81

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3104812

Name:
N-benzyl-2-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-meth
Show More⌵

Mol. Formula:
C21H19N5OS

M.W.:
389.48

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
83.56

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3104614

Name:
N-benzyl-2-(4-benzyl-1H-1,2,3-triazol-1-yl)-4-meth
Show More⌵

Mol. Formula:
C21H19N5OS

M.W.:
389.48

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
72.70

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3104613

Name:
N-benzyl-2-(1-benzyl-1H-1,2,3-triazol-4-yl)-4-meth
Show More⌵

Mol. Formula:
C21H19N5OS

M.W.:
389.48

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
72.70

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3104612

Name:
N-benzyl-2-(5-benzyl-1,2,4-oxadiazol-3-yl)-4-methy
Show More⌵

Mol. Formula:
C21H18N4O2S

M.W.:
390.47

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
80.91

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3104611

Name:
N-benzyl-2-(3-benzylisoxazol-5-yl)-4-methylthiazol
Show More⌵

Mol. Formula:
C22H19N3O2S

M.W.:
389.48

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
68.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3104610

Name:
N-benzyl-2-(2-benzyloxazol-5-yl)-4-methylthiazole-
Show More⌵

Mol. Formula:
C22H19N3O2S

M.W.:
389.48

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
68.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3104609

Name:
(R)-N-benzyl-2-(4-benzyl-2-oxoimidazolidin-1-yl)-4
Show More⌵

Mol. Formula:
C22H22N4O2S

M.W.:
406.51

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
74.33

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3104607

Name:
N-benzyl-4-methyl-2-(2-phenylacetamido)thiazole-5-
Show More⌵

Mol. Formula:
C20H19N3O2S

M.W.:
365.46

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
71.09

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3104414

Name:
N-(2-cyclopropylethyl)-2-(4-hydroxy-2-oxopyridin-1
Show More⌵

Mol. Formula:
C15H17N3O3S

M.W.:
319.39

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
84.22

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3104413

Name:
N-(cyclopropylmethyl)-2-(4-hydroxy-2-oxopyridin-1(
Show More⌵

Mol. Formula:
C14H15N3O3S

M.W.:
305.36

Type:
Small molecule

AlogP:
1.45

Polar Surface Area:
84.22

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3104412

Name:
2-(4-hydroxy-2-oxopyridin-1(2H)-yl)-4-methyl-N-(ox
Show More⌵

Mol. Formula:
C14H12N4O4S

M.W.:
332.34

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
110.25

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3104411

Name:
2-(4-hydroxy-2-oxopyridin-1(2H)-yl)-4-methyl-N-((5
Show More⌵

Mol. Formula:
C16H15N5O3S

M.W.:
357.40

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
110.00

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3104410

Name:
2-(4-hydroxy-2-oxopyridin-1(2H)-yl)-4-methyl-N-(py
Show More⌵

Mol. Formula:
C16H14N4O3S

M.W.:
342.38

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
97.11

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3104409

Name:
2-(4-hydroxy-2-oxopyridin-1(2H)-yl)-4-methyl-N-(py
Show More⌵

Mol. Formula:
C16H14N4O3S

M.W.:
342.38

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
97.11

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3104408

Name:
N-(4-fluorophenethyl)-2-(4-hydroxy-2-oxopyridin-1(
Show More⌵

Mol. Formula:
C18H16FN3O3S

M.W.:
373.41

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
84.22

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3104407

Name:
N-(3,4-difluorobenzyl)-2-(4-hydroxy-2-oxopyridin-1
Show More⌵

Mol. Formula:
C17H13F2N3O3S

M.W.:
377.37

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
84.22

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3104406

Name:
N-(3-fluorobenzyl)-2-(4-hydroxy-2-oxopyridin-1(2H)
Show More⌵

Mol. Formula:
C17H14FN3O3S

M.W.:
359.38

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
84.22

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3104404

Name:
2-(4-amino-2-oxopyridin-1(2H)-yl)-N-benzyl-4-methy
Show More⌵

Mol. Formula:
C17H16N4O2S

M.W.:
340.41