Compounds

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
145.30

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3818067

Name:
3-Amino-N-carbamimidoyl-6-chloro-5-[2-(p-tolyl)ethylamino]pyrazine-2-carboxShow More⌵

Mol. Formula:
C15H19Cl2N7O

M.W.:
384.27

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
145.30

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3642984

Name:
US8609833, 91

Mol. Formula:
C15H21N5O6S

M.W.:
399.43

3 unique targets

Type:
Small molecule

AlogP:
-0.31

Polar Surface Area:
159.69

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3642152

Name:
US8470800, D::US8609833, 93

Mol. Formula:
C14H18N6O7

M.W.:
382.33

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
-1.15

Polar Surface Area:
166.92

HBA:
12

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA610298

Name:
2-Hydroxymethyl-5-[6-(2-naphthalen-2-yl-ethylamino)-purin-9-yl]-tetrahydro-Show More⌵

Mol. Formula:
C22H23N5O4

M.W.:
421.46

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA610812

Name:
2-Hydroxymethyl-5-{6-[2-(3,4,5-trimethoxy-phenyl)-ethylamino]-purin-9-yl}-tShow More⌵

Mol. Formula:
C21H27N5O7

M.W.:
461.48

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
153.24

HBA:
12

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA610811

Name:
2-[6-(2,4-Dimethyl-phenylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furaShow More⌵

Mol. Formula:
C18H21N5O4

M.W.:
371.40

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA610809

Name:
2-[6-(3,4-Dichloro-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furaShow More⌵

Mol. Formula:
C17H17Cl2N5O4

M.W.:
426.26

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA610555

Name:
2-[6-(2-Fluoro-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,Show More⌵

Mol. Formula:
C17H18FN5O4

M.W.:
375.36

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA610296

Name:
2-Hydroxymethyl-5-{6-[2-(2,4,5-trimethoxy-phenyl)-ethylamino]-purin-9-yl}-tShow More⌵

Mol. Formula:
C21H27N5O7

M.W.:
461.48

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
153.24

HBA:
12

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA610295

Name:
2-[6-(2,6-Dichloro-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furaShow More⌵

Mol. Formula:
C17H17Cl2N5O4

M.W.:
426.26

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA610294

Name:
2-[6-(2,5-Dichloro-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furaShow More⌵

Mol. Formula:
C17H17Cl2N5O4

M.W.:
426.26

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA610050

Name:
2-Hydroxymethyl-5-{6-[2-(1H-imidazol-4-yl)-ethylamino]-purin-9-yl}-tetrahydShow More⌵

Mol. Formula:
C15H19N7O4

M.W.:
361.36

Type:
Small molecule

AlogP:
-1.18

Polar Surface Area:
154.23

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA610049

Name:
2-Hydroxymethyl-5-{6-[2-(3-trifluoromethyl-phenyl)-ethylamino]-purin-9-yl}-Show More⌵

Mol. Formula:
C19H20F3N5O4

M.W.:
439.39

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA607684

Name:
2-Hydroxymethyl-5-[6-(2-pyridin-2-yl-ethylamino)-purin-9-yl]-tetrahydro-furShow More⌵

Mol. Formula:
C17H20N6O4

M.W.:
372.39

Type:
Small molecule

AlogP:
-0.51

Polar Surface Area:
138.44

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA607682

Name:
2-[6-(3-Chloro-phenylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,Show More⌵

Mol. Formula:
C16H16ClN5O4

M.W.:
377.79

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA610519

Name:
2-[6-(2-Chloro-phenylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,Show More⌵

Mol. Formula:
C16H16ClN5O4

M.W.:
377.79

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA609946

Name:
2-[6-(2,3-Dimethyl-phenylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furaShow More⌵

Mol. Formula:
C18H21N5O4

M.W.:
371.40

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
125.55

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA609945

Name:
2-Hydroxymethyl-5-{6-[(pyridin-3-ylmethyl)-amino]-purin-9-yl}-tetrahydro-fuShow More⌵

Mol. Formula:
C16H18N6O4

M.W.:
358.36

Type:
Small molecule

AlogP:
-0.56

Polar Surface Area:
138.44

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA609665

Name:
2-Hydroxymethyl-5-{6-[(pyridin-4-ylmethyl)-amino]-purin-9-yl}-tetrahydro-fuShow More⌵

Mol. Formula:
C16H18N6O4

M.W.:
358.36