Compounds

Type:
Small molecule

AlogP:
5.88

Polar Surface Area:
42.74

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4100526

Name:
7-(4-Fluorobenzyl)-2-(methylthio)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidShow More⌵

Mol. Formula:
C18H19FN4OS

M.W.:
358.44

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
43.18

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4096164

Name:
N-Benzyl-7-(2-chloro-2-phenylethyl)-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidShow More⌵

Mol. Formula:
C22H21ClN4S

M.W.:
408.96

Type:
Small molecule

AlogP:
5.75

Polar Surface Area:
42.74

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4088440

Name:
7-(4-Fluorobenzyl)-2-(methylthio)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimiShow More⌵

Mol. Formula:
C18H19FN4S

M.W.:
342.44

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
33.95

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4073713

Name:
7-(4-Fluorobenzyl)-2-(methylthio)-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidShow More⌵

Mol. Formula:
C19H21FN4S

M.W.:
356.47

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
33.95

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4068876

Name:
N-(3-Chlorophenyl)-7-(2-chloro-2-phenylethyl)-2-(methylthio)-7H-pyrrolo[2,3Show More⌵

Mol. Formula:
C21H18Cl2N4S

M.W.:
429.38

Type:
Small molecule

AlogP:
6.53

Polar Surface Area:
42.74

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4060213

Name:
N-Butyl-7-(4-fluorobenzyl)-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidin-4-aminShow More⌵

Mol. Formula:
C18H21FN4S

M.W.:
344.46

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
42.74

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3632717

Name:
5-(2-(1H-imidazol-2-yl)pyridin-4-yloxy)-N-(3-tert-butylphenyl)-1-methyl-1H-Show More⌵

Mol. Formula:
C26H26N6O

M.W.:
438.54

Type:
Small molecule

AlogP:
6.19

Polar Surface Area:
80.65

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3578226

Name:
3-amino-N-(4-fluorophenyl)-4-phenyl-6-p-tolylthieno[2,3-b]pyridine-2-carboxShow More⌵

Mol. Formula:
C27H20FN3OS

M.W.:
453.54

Type:
Small molecule

AlogP:
6.91

Polar Surface Area:
68.01

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3578225

Name:
1-((5-(4-ethoxyphenyl)-1H-pyrazol-4-yl)methyl)-4-(pyrrolidin-1-ylsulfonyl)pShow More⌵

Mol. Formula:
C20H29N5O3S

M.W.:
419.55

Type:
Small molecule

AlogP:
1.93

Polar Surface Area:
81.77

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3578224

Name:
1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-((6-ethyl-2-oxo-1,2-dihydroquinolin-3-Show More⌵

Mol. Formula:
C27H24FN3O4

M.W.:
473.50

Type:
Small molecule

AlogP:
5.19

Polar Surface Area:
83.66

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3578211

Name:
N,6-Dibenzyl-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Mol. Formula:
C27H24ClN5

M.W.:
453.98

Type:
Small molecule

AlogP:
6.01

Polar Surface Area:
55.63

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3578210

Name:
2-(4-Benzylamino-1-styryl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-ethanol

Mol. Formula:
C22H22N6O

M.W.:
386.46

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
87.89

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3578209

Name:
N-[2-(3-Chlorophenyl)ethyl]-6-(methylthio)-1-[2-phenylvinyl]-1H-pyrazolo[3,Show More⌵

Mol. Formula:
C22H20ClN5S

M.W.:
421.96

Type:
Small molecule

AlogP:
5.48

Polar Surface Area:
55.63

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3578208

Name:
6-(sec-Butylthio)-N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-1H-pyrazoloShow More⌵

Mol. Formula:
C23H23Cl2N5S

M.W.:
472.45

Type:
Small molecule

AlogP:
7.09

Polar Surface Area:
55.63

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3578207

Name:
6-(sec-Butylthio)-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)-1H-pyrazolo[Show More⌵

Mol. Formula:
C25H28ClN5S

M.W.:
466.05

Type:
Small molecule

AlogP:
6.35

Polar Surface Area:
55.63

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3578206

Name:
N-Benzyl-6-(sec-Butylthio)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-d]pyrShow More⌵

Mol. Formula:
C24H26ClN5S

M.W.:
452.03

Type:
Small molecule

AlogP:
6.31

Polar Surface Area:
55.63

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3578205

Name:
1-(2-chloro-2-phenylethyl)-6-(cyclopentylthio)-N-phenethyl-1H-pyrazolo[3,4-Show More⌵

Mol. Formula:
C26H28ClN5S

M.W.:
478.07