Compounds

Type:
Unknown

AlogP:
4.00

Polar Surface Area:
76.44

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4084890

Name:
2-phenylimidazo[1,2-a]pyridin-3-amine

Cas Number:
3999-29-9

Mol. Formula:
C13H11N3

M.W.:
209.25

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
43.32

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA4065991

Name:
3-cyclohexylamino-2-(4'-methylphenyl)imidazo[1,2-a
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Mol. Formula:
C20H23N3

M.W.:
305.43

7 activity values

Type:
Small molecule

AlogP:
5.05

Polar Surface Area:
29.33

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3980673

Name:
1,3-Diethyl-7-methyl-8-(4-methoxyphenoxymethyl)xan
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Mol. Formula:
C18H22N4O4

M.W.:
358.40

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
80.28

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3735439

Name:
4-(5-methylfuran-2-yl)-6-[3-(pyrrolidine-1-carbony
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Mol. Formula:
C20H20N4O2

M.W.:
348.41

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
85.25

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3735985

Name:
4-(5-methylfuran-2-yl)-6-[3-(piperidine-1-carbonyl
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Mol. Formula:
C21H22N4O2

M.W.:
362.43

10 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
85.25

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3735679

Name:
4-(5-methylfuran-2-yl)-6-[3-(4-ethylpiperazine-1-c
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Mol. Formula:
C22H25N5O2

M.W.:
391.48

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
88.49

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3736116

Name:
4-(5-methylfuran-2-yl)-6-[3-(4-methylpiperazine-1-
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Mol. Formula:
C21H23N5O2

M.W.:
377.45

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
88.49

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3735683

Name:
4-(5-methylfuran-2-yl)-6-[3-(morpholine-4-carbonyl
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Mol. Formula:
C20H20N4O3

M.W.:
364.41

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
94.48

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3736368

Name:
Istradefylline

Cas Number:
155270-98-7

Mol. Formula:
C19H22N4O4

M.W.:
370.41

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
91.14

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3735200

Name:
4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-amine

Cas Number:
1159506-06-5

Mol. Formula:
C14H10FN3O

M.W.:
255.25

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
64.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3752439

Name:
3-(2-amino-6-phenylpyrimidin-4-yl)phenyl N,N-dieth
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Mol. Formula:
C21H22N4O2

M.W.:
362.43

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
81.34

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3751996

Name:
3-(2-amino-6-phenylpyrimidin-4-yl)phenyl N,N-dimet
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Mol. Formula:
C19H18N4O2

M.W.:
334.38

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
81.34

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3754358

Name:
3-(2-amino-6-phenylpyrimidin-4-yl)phenyl pyrrolidi
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Mol. Formula:
C21H20N4O2

M.W.:
360.42

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
81.34

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3754167

Name:
3-(2-amino-6-phenylpyrimidin-4-yl)phenyl morpholin
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Mol. Formula:
C21H20N4O3

M.W.:
376.42

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
90.57

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3753390

Name:
3-(2-amino-6-phenylpyrimidin-4-yl)phenyl 4-methylp
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Mol. Formula:
C22H23N5O2

M.W.:
389.46

8 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
84.58

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3753339

Name:
3-(2-amino-6-phenylpyrimidin-4-yl)phenyl piperidin
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Mol. Formula:
C22H22N4O2

M.W.:
374.44

5 unique targets

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
81.34

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3291310

Name:
8-(2-Furyl)-2-[2-(1-hydroxycyclohexyl)ethyn-1-yl]-
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Mol. Formula:
C20H19N5O2

M.W.:
361.41

2 activity values

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
102.99

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3291309

Name:
8-Chloro-2-[2-(1-hydroxycyclohexyl)ethyn-1-yl]-N9-
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Mol. Formula:
C16H16ClN5O

M.W.:
329.79

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
89.85

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3291308

Name:
8-Bromo-2-[2-(1-hydroxycyclohexyl)ethyn-1-yl]-N9-p
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Mol. Formula:
C16H16BrN5O

M.W.:
374.24