Compounds

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
52.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2286102

Name:
4-isobutoxy-N-isopropyl-6-methylpyrimidin-2-amine

Cas Number:
88848-46-8

Mol. Formula:
C12H21N3O

M.W.:
223.32

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
47.04

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4250669

Name:
6-(2-thiophen-2-ylethyl)aminopurine

Cas Number:
143355-22-0

Mol. Formula:
C11H11N5S

M.W.:
245.31

3 unique targets

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
66.49

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4249841

Name:
2-chloro-6-(thiophen-2-ylmethyl)-9-(tetrahydrofura
Show More⌵

Mol. Formula:
C14H14ClN5OS

M.W.:
335.82

3 unique targets

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
64.86

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4243967

Name:
6-(5-methylthiophen-2-ylmethylamino)-9-(tetrahydro
Show More⌵

Mol. Formula:
C15H17N5OS

M.W.:
315.40

2 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
64.86

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4240562

Name:
6-(cyclopentylmethyl)aminopurine

Mol. Formula:
C11H15N5

M.W.:
217.28

3 unique targets

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4209910

Name:
N-hexyl-3-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-ami
Show More⌵

Mol. Formula:
C12H19N5

M.W.:
233.32

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4207396

Name:
N-benzyl-3-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-am
Show More⌵

Cas Number:
73376-45-1

Mol. Formula:
C13H13N5

M.W.:
239.28

4 activity values

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4202508

Name:
N-isopentyl-3-methyl-1H-pyrazolo[4,3-d]pyrimidin-7
Show More⌵

Mol. Formula:
C11H17N5

M.W.:
219.29

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2270704

Name:
(S)-butyl 2-pyrrolidone-5-carboxylate

Cas Number:
4931-68-4

Mol. Formula:
C9H15NO3

M.W.:
185.22

2 unique targets

Type:
Small molecule

AlogP:
0.61

Polar Surface Area:
55.40

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2270703

Name:
butyl 2-pyrrolidone-5-carboxylate

Cas Number:
61450-21-3

Mol. Formula:
C9H15NO3

M.W.:
185.22

1 activity values

Type:
Small molecule

AlogP:
0.61

Polar Surface Area:
55.40

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2269079

Name:
3-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

Cas Number:
173841-02-6

Mol. Formula:
C5H5ClN2O2

M.W.:
160.56

41 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA2228066

Name:
6-(3-methoxyphenyl)-3-(4-methyl-1,2,3-thiadiazol-5
Show More⌵

Mol. Formula:
C13H12N6OS2

M.W.:
332.41

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
75.00

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2228065

Name:
6-(2-methoxyphenyl)-3-(4-methyl-1,2,3-thiadiazol-5
Show More⌵

Mol. Formula:
C13H12N6OS2

M.W.:
332.41

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
75.00

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2228064

Name:
6-(2-fluorophenyl)-3-(4-methyl-1,2,3-thiadiazol-5-
Show More⌵

Mol. Formula:
C12H9FN6S2

M.W.:
320.38

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
65.77

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2228063

Name:
6-(4-methoxyphenyl)-3-(4-methyl-1,2,3-thiadiazol-5
Show More⌵

Mol. Formula:
C13H12N6OS2

M.W.:
332.41

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
75.00

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2228062

Name:
6-(4-fluorophenyl)-3-(4-methyl-1,2,3-thiadiazol-5-
Show More⌵

Mol. Formula:
C12H9FN6S2

M.W.:
320.38

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
65.77

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2228061

Name:
6-(3-fluorophenyl)-3-(4-methyl-1,2,3-thiadiazol-5-
Show More⌵

Mol. Formula:
C12H9FN6S2

M.W.:
320.38

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
65.77

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA2228060

Name:
3-(4-methyl-1,2,3-thiadiazol-5-yl)-6-(3-(trifluoro
Show More⌵

Mol. Formula:
C13H9F3N6OS2

M.W.:
386.38