Compounds

ALA3144572

Name:
2-Hexylamino-9-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydrShow More⌵

Mol. Formula:
C16H25N5O4

M.W.:
351.41

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.37

Polar Surface Area:
119.11

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3143935

Name:
9-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2-phenylamino-1,9-dihydShow More⌵

Mol. Formula:
C16H17N5O4

M.W.:
343.34

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.43

Polar Surface Area:
119.11

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3143447

Name:
9-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2-(3-trifluoromethyl-phShow More⌵

Mol. Formula:
C17H16F3N5O4

M.W.:
411.34

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.59

Polar Surface Area:
119.11

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA406254

Name:
9-(4-Hydroxy-butyl)-2-phenylamino-1,9-dihydro-purin-6-one

Mol. Formula:
C15H17N5O2

M.W.:
299.33

32 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.64

Polar Surface Area:
95.83

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA152257

Name:
2-(3-Difluoromethyl-phenylamino)-1,9-dihydro-purin-6-one

Mol. Formula:
C12H9F2N5O

M.W.:
277.23

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
86.72

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA152256

Name:
2-[3-(2,2,2-Trifluoro-ethyl)-phenylamino]-1,9-dihydro-purin-6-one

Mol. Formula:
C13H10F3N5O

M.W.:
309.25

59 activity values

59 unique targets

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
86.72

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA436424

Name:
9-(2-Hydroxy-ethyl)-2-(3-trifluoromethyl-phenylamino)-1,9-dihydro-purin-6-oShow More⌵

Mol. Formula:
C14H12F3N5O2

M.W.:
339.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
96.09

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA153866

Name:
2-[3-(1,2-Dichloro-2,2-difluoro-ethyl)-phenylamino]-1,9-dihydro-purin-6-one

Mol. Formula:
C13H9Cl2F2N5O

M.W.:
360.15

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
86.72

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA157220

Name:
2-(3-Trichlorovinyl-phenylamino)-1,9-dihydro-purin-6-one

Mol. Formula:
C13H8Cl3N5O

M.W.:
356.60

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
86.72

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA154209

Name:
9-(2-Methoxy-ethyl)-2-phenylamino-1,9-dihydro-purin-6-one

Mol. Formula:
C14H15N5O2

M.W.:
285.31

12 activity values

11 unique targets

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
85.09

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA152838

Name:
2-(3-Trifluoromethoxy-phenylamino)-1,9-dihydro-purin-6-one

Mol. Formula:
C12H8F3N5O2

M.W.:
311.22

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
95.95

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA262742

Name:
9-(2,3-Dihydroxy-propyl)-2-phenylamino-1,9-dihydro-purin-6-one

Mol. Formula:
C14H15N5O3

M.W.:
301.31

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.63

Polar Surface Area:
116.32

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA347128

Name:
9-(2-Hydroxy-ethyl)-2-phenylamino-1,9-dihydro-purin-6-one

Mol. Formula:
C13H13N5O2

M.W.:
271.28

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
96.09

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA152338

Name:
9-Allyl-2-phenylamino-1,9-dihydro-purin-6-one

Mol. Formula:
C14H13N5O

M.W.:
267.29

59 activity values

59 unique targets

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
75.86

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA152475

Name:
9-[2-Hydroxy-3-(2-hydroxy-ethylsulfanyl)-propyl]-2-phenylamino-1,9-dihydro-Show More⌵

Mol. Formula:
C16H19N5O3S

M.W.:
361.43

59 activity values

59 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
116.32

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA152575

Name:
(6-Oxo-2-phenylamino-1,6-dihydro-purin-9-yl)-acetic acid

Mol. Formula:
C13H11N5O3

M.W.:
285.26

58 activity values

58 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
113.16

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA294810

Name:
2-(5-Hydroxy-pentylamino)-9H-purin-6-ol

Mol. Formula:
C10H15N5O2

M.W.:
237.26

61 activity values

61 unique targets

Type:
Small molecule

AlogP:
0.63

Polar Surface Area:
106.95

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA292057

Name:
2-Benzylamino-9H-purin-6-ol

Mol. Formula:
C12H11N5O

M.W.:
241.25

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
86.72

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA64766

Name:
(6-Chloro-9H-purin-2-yl)-phenyl-amine

Mol. Formula:
C11H8ClN5

M.W.:
245.67

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.70

Polar Surface Area:
66.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA65384

Name:
2-(3-Chloro-benzylamino)-9H-purin-6-ol

Mol. Formula:
C12H10ClN5O

M.W.:
275.70

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
86.72

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS