Compounds

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
67.01

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4091274

Name:
2-(4-(1H-Pyrrol-1-yl)phenoxy)-N-(biphenyl-4-yl)ace
Show More⌵

Mol. Formula:
C24H20N2O2

M.W.:
368.44

Type:
Small molecule

AlogP:
5.16

Polar Surface Area:
43.26

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4089128

Name:
(S)-2-(4-(1H-Imidazol-1-yl)phenoxy)-N-(biphenyl-4-
Show More⌵

Mol. Formula:
C24H21N3O2

M.W.:
383.45

Type:
Small molecule

AlogP:
4.95

Polar Surface Area:
56.15

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4088085

Name:
N-(6-methoxybenzo[d]thiazol-2-yl)-2-((3-(4-methoxy
Show More⌵

Mol. Formula:
C26H23N5O4S

M.W.:
501.57

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
107.37

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4086549

Name:
2-(6-Methyl-5,7-dioxo-2,3,4,5,6,7-hexahydro-1H-pyr
Show More⌵

Mol. Formula:
C21H20N4O3

M.W.:
376.42

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
82.61

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4081262

Name:
2-((4-(1H-Imidazol-1-yl)phenyl)amino)-N-([1,1'-bip
Show More⌵

Mol. Formula:
C23H20N4O

M.W.:
368.44

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
58.95

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4080208

Name:
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-pu
Show More⌵

Mol. Formula:
C19H17N5O3S

M.W.:
395.44

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
90.92

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4066798

Name:
2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-pu
Show More⌵

Cas Number:
877950-06-6

Mol. Formula:
C18H16N6O3S

M.W.:
396.43

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
103.81

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4066796

Name:
N-([1,1'-Biphenyl]-4-yl)-2-(6-methyl-5,7-dioxo-2,3
Show More⌵

Mol. Formula:
C22H21N3O3

M.W.:
375.43

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
69.72

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4066589

Name:
N-(6-(5-Fluoropyridin-3-yl)pyridazin-3-yl)-2-(6-me
Show More⌵

Mol. Formula:
C19H17FN6O3

M.W.:
396.38

13 activity values

8 unique targets

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
108.39

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4066033

Name:
2-(2,6-Dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(
Show More⌵

Mol. Formula:
C17H13N5O3S

M.W.:
367.39

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
112.64

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4085636

Name:
1-(1-Methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-
Show More⌵

Mol. Formula:
C19H18N4O3S

M.W.:
382.45

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
82.61

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4084739

Name:
(S)-2-(4-(1H-Imidazol-1-yl)phenylamino)-N-(5-pheny
Show More⌵

Mol. Formula:
C23H21N5O

M.W.:
383.45

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
71.84

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4080021

Name:
2-(6-Methyl-5,7-dioxo-2,3,4,5,6,7-hexahydro-1H-pyr
Show More⌵

Mol. Formula:
C20H19N5O3

M.W.:
377.40

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
95.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4104449

Name:
2-(1H-Imidazol-1-yl)-N-(4-(thiophen-3-yl)phenyl)ac
Show More⌵

Mol. Formula:
C15H13N3OS

M.W.:
283.36

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
46.92

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4104447

Name:
2-(6-Methyl-5,7-dioxo-2,3,4,5,6,7-hexahydro-1H-pyr
Show More⌵

Mol. Formula:
C21H20N4O3

M.W.:
376.42

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
82.61

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4104257

Name:
2-(6-Methyl-5,7-dioxo-2,3,4,5,6,7-hexahydro-1H-pyr
Show More⌵

Mol. Formula:
C19H18N6O3

M.W.:
378.39

13 activity values

8 unique targets

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
108.39

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4103566

Name:
2-(1H-Benzo[d]imidazol-1-yl)-N-(4-(thiophen-3-yl)p
Show More⌵

Mol. Formula:
C19H15N3OS

M.W.:
333.42