Compounds

Type:
---

AlogP:
0.11

Polar Surface Area:
102.52

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA5221072

Name:
5-(4-amino-7-ethyl-7-methyl-6H-pyrrolo[3,2-d]pyrimidin-5-yl)-1,3-benzoxazolShow More⌵

Mol. Formula:
C16H18N6O

M.W.:
310.36

Type:
---

AlogP:
2.60

Polar Surface Area:
107.09

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5221046

Name:
2-[4-[[3,5-dimethyl-6-[4-(1H-pyrazolo[4,3-c]pyridin-7-yl)piperazine-1-carboShow More⌵

Mol. Formula:
C30H33N9O

M.W.:
535.66

Type:
---

AlogP:
3.88

Polar Surface Area:
117.07

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5221036

Name:
[(3S)-4-(5-fluoro-2-pyridyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimetShow More⌵

Mol. Formula:
C29H36FN7O2

M.W.:
533.65

Type:
---

AlogP:
3.34

Polar Surface Area:
97.72

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5220973

Name:
2-(4-amino-1-isopropyl-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol

Mol. Formula:
C16H16N6O

M.W.:
308.35

5 activity values

5 unique targets

Type:
---

AlogP:
2.84

Polar Surface Area:
105.64

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5220948

Name:
3-(2-amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,Show More⌵

Mol. Formula:
C17H18N8OS

M.W.:
382.45

Type:
---

AlogP:
2.13

Polar Surface Area:
147.69

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5220920

Name:
3-(7-methoxy-1H-indol-2-yl)-1-tetrahydropyran-4-yl-pyrazolo[3,4-d]pyrimidinShow More⌵

Mol. Formula:
C19H20N6O2

M.W.:
364.41

5 activity values

5 unique targets

Type:
---

AlogP:
2.92

Polar Surface Area:
103.87

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA5220916

Name:
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2Show More⌵

Mol. Formula:
C32H37FN6O2S

M.W.:
588.75

Type:
---

AlogP:
5.39

Polar Surface Area:
103.53

HBA:
7

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5220851

Name:
(5Z)-5-[[1-(2-pyridyl)pyrazol-3-yl]methylene]-2-thioxo-thiazolidin-4-one

Mol. Formula:
C12H8N4OS2

M.W.:
288.36

1 activity values

1 unique targets

Type:
---

AlogP:
1.76

Polar Surface Area:
59.81

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5220839

Name:
(5Z)-5-[[1-(4-chlorophenyl)pyrazol-4-yl]methylene]-2-thioxo-thiazolidin-4-oShow More⌵

Mol. Formula:
C13H8ClN3OS2

M.W.:
321.81

1 activity values

1 unique targets

Type:
---

AlogP:
3.01

Polar Surface Area:
46.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5220752

Name:
3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyridShow More⌵

Mol. Formula:
C28H28N6O3

M.W.:
496.57

1 unique targets

Type:
---

AlogP:
3.81

Polar Surface Area:
92.71

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5220716

Name:
3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-Show More⌵

Mol. Formula:
C29H31N7O

M.W.:
493.62

Type:
---

AlogP:
3.05

Polar Surface Area:
82.54

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5220667

Name:
3-[4-[3-[[1-(2-cyanophenyl)-4-piperidyl]amino]-2,4,6-trimethyl-benzoyl]pipeShow More⌵

Mol. Formula:
C31H37N7O3S

M.W.:
587.75

Type:
---

AlogP:
3.57

Polar Surface Area:
135.66

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5220606

Name:
3-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4Show More⌵

Mol. Formula:
C27H32N6O3

M.W.:
488.59

Type:
---

AlogP:
3.03

Polar Surface Area:
92.71

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5220604

Name:
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazineShow More⌵

Mol. Formula:
C28H31ClN6O

M.W.:
503.05

Type:
---

AlogP:
3.83

Polar Surface Area:
58.75

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5220568

Name:

Mol. Formula:
C96H144N12O22

M.W.:
1818.27

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5220536

Name:
3-(2-amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-Show More⌵

Mol. Formula:
C18H20N8O

M.W.:
364.41

Type:
---

AlogP:
2.57

Polar Surface Area:
147.69

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5220505

Name:

Mol. Formula:
C61H90N2O15

M.W.:
1091.39

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5220500

Name:
5-(4-amino-7-isobutyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl)-1,3-benzoxazShow More⌵

Mol. Formula:
C17H20N6O

M.W.:
324.39

Type:
---

AlogP:
3.06

Polar Surface Area:
107.09

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA5220481

Name:
5-[(5aR)-4-morpholino-5a,6,8,9-tetrahydro-5H-pyrimido[1,2]pyrrolo[4,5-a][1,Show More⌵

Mol. Formula:
C17H21N7O2

M.W.:
355.40