Compounds

ALA1652304

Name:
(E)-1-(1-butylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)Show More⌵

Mol. Formula:
C28H32N6O3

M.W.:
500.60

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
128.95

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1652303

Name:
(E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-ethyShow More⌵

Mol. Formula:
C26H28N6O3

M.W.:
472.55

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
128.95

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1652302

Name:
1-propyl-2-acryloyl-1,2-dihydrophthalazine

Mol. Formula:
C14H16N2O

M.W.:
228.29

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
32.67

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA1270837

Name:
5-(3-(3-methoxybiphenyl-4-yl)but-1-ynyl)-6-methylpyrimidine-2,4-diamine

Mol. Formula:
C22H22N4O

M.W.:
358.45

19 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1270734

Name:
5-(3-(2,5-dimethoxybiphenyl-4-yl)but-1-ynyl)-6-methylpyrimidine-2,4-diamine

Mol. Formula:
C23H24N4O2

M.W.:
388.47

16 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
96.28

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1270633

Name:
6-ethyl-5-(3-(5-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimidine-2,4-diamine

Mol. Formula:
C22H22N4O

M.W.:
358.45

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1270534

Name:
6-ethyl-5-(3-(4-methoxybiphenyl-2-yl)prop-1-ynyl)pyrimidine-2,4-diamine

Mol. Formula:
C22H22N4O

M.W.:
358.45

8 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1270533

Name:
6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimidine-2,4-diamine

Mol. Formula:
C22H22N4O

M.W.:
358.45

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1270439

Name:
5-(3-(biphenyl-3-yl)prop-1-ynyl)-6-ethylpyrimidine-2,4-diamine

Mol. Formula:
C21H20N4

M.W.:
328.42

13 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1230365

Name:
6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl)pyrimidine-2,4-diShow More⌵

Mol. Formula:
C19H24N4O3

M.W.:
356.43

13 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.30

Polar Surface Area:
105.51

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA501263

Name:
2,4-Diamino-5-(3-phenylprop-1-ynyl)-6-ethylpyrimidine

Mol. Formula:
C15H16N4

M.W.:
252.32

13 activity values

12 unique targets

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA486570

Name:
2,4-Diamino-5-[3-(2,3-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine

Mol. Formula:
C17H20N4O2

M.W.:
312.37

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
96.28

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA485959

Name:
2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine

Mol. Formula:
C18H22N4O3

M.W.:
342.40

17 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
105.51

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA485962

Name:
2,4-Diamino-5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propylpyrimidine

Mol. Formula:
C18H22N4O2

M.W.:
326.40

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
96.28

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA485961

Name:
2,4-Diamino-5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethylpyrimidine

Mol. Formula:
C17H20N4O2

M.W.:
312.37

25 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.81

Polar Surface Area:
96.28

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA485960

Name:
2,4-Diamino-5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine

Mol. Formula:
C16H18N4O2

M.W.:
298.35

17 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
96.28

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA521055

Name:
2,4-Diamino-5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]pyrimidine

Mol. Formula:
C15H16N4O2

M.W.:
284.32

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
96.28

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA242199

Name:
5-chloro-3-((4-((2,4-diaminopyrimidin-5-yl)methyl)-6,7-dimethoxybenzofuran-Show More⌵

Mol. Formula:
C27H27ClN6O4

M.W.:
535.00

64 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
145.52

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA437567

Name:
2-(4-((2,4-diaminopteridin-6-yl)(methyl)amino)benzamido)pentanedioic acid

Mol. Formula:
C19H20N8O5

M.W.:
440.42

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.40

Polar Surface Area:
210.54

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS