Compounds

Type:
Small molecule

AlogP:
6.65

Polar Surface Area:
25.25

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2420755

Name:
3-(Benzo[d]thiazol-2-yl)-N-(4-fluorobenzylidene)-4,5,6,7-tetrahydrobenzo[b]Show More⌵

Mol. Formula:
C22H17FN2S2

M.W.:
392.52

Type:
Small molecule

AlogP:
6.79

Polar Surface Area:
25.25

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2420753

Name:
2-((3-(Benzo[d]thiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yliminoShow More⌵

Mol. Formula:
C21H16N2OS2

M.W.:
376.51

14 activity values

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
45.48

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2420748

Name:
3-(5-Chlorobenzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-amine

Mol. Formula:
C15H13ClN2S2

M.W.:
320.87

13 activity values

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
38.91

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2420741

Name:
2-((3-(Benzo[d]thiazol-2-yl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-ylimino)mShow More⌵

Mol. Formula:
C22H18N2OS2

M.W.:
390.53

Type:
Small molecule

AlogP:
6.36

Polar Surface Area:
45.48

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA172734

Name:
1-(4-Amino-5-hydroxymethyl-tetrahydro-furan-2-yl)-4-hydroxy-5-iodo-1H-pyrimShow More⌵

Mol. Formula:
C9H12IN3O4

M.W.:
353.12

17 unique targets

Type:
Small molecule

AlogP:
-1.25

Polar Surface Area:
110.34

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA171212

Name:
1-(4-Amino-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-chloro-4-hydroxy-1H-pyrShow More⌵

Mol. Formula:
C9H12ClN3O4

M.W.:
261.67

17 unique targets

Type:
Small molecule

AlogP:
-1.20

Polar Surface Area:
110.34

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA171598

Name:
1-(4-Amino-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-bromo-4-hydroxy-1H-pyriShow More⌵

Mol. Formula:
C9H12BrN3O4

M.W.:
306.12

17 unique targets

Type:
Small molecule

AlogP:
-1.09

Polar Surface Area:
110.34

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA169744

Name:
1-(4-Amino-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,Show More⌵

Mol. Formula:
C9H12FN3O4

M.W.:
245.21

24 activity values

23 unique targets

Type:
Small molecule

AlogP:
-1.72

Polar Surface Area:
110.34

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA348277

Name:
1-[4-Fluoromethyl-2-(4-nitro-phenoxy)-2-oxo-2lambda*5*-[1,3,2]dioxaphosphinShow More⌵

Mol. Formula:
C16H17FN3O9P

M.W.:
445.30

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
151.99

HBA:
10

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA350612

Name:
1-[4-Fluoromethyl-2-(4-nitro-phenoxy)-2-oxo-2lambda*5*-[1,3,2]dioxaphosphinShow More⌵

Mol. Formula:
C15H15FN3O9P

M.W.:
431.27

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
151.99

HBA:
10

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

PMEDAP

Name:
[2-(2,6-Diamino-purin-9-yl)-1-methyl-ethoxymethyl]-phosphonic acid

Mol. Formula:
C8H13N6O4P

M.W.:
288.20

68 activity values

18 unique targets

Type:
Small molecule

AlogP:
-0.86

Polar Surface Area:
162.40

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA286534

Name:
[2-(6-Amino-purin-9-yl)-1-hydroxymethyl-ethoxymethyl]-phosphonic acid

Mol. Formula:
C9H14N5O5P

M.W.:
303.21

132 activity values

24 unique targets

Type:
Small molecule

AlogP:
-1.08

Polar Surface Area:
156.61

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA428365

Name:
5-Methyl-1-(5-methyl-2-oxo-2-phenoxy-2lambda*5*-[1,2]oxaphospholan-4-yloxymShow More⌵

Mol. Formula:
C16H19N2O6P

M.W.:
366.31

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
99.62

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA14254

Name:
[2-(2,4-Dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethoxy)-3-hydroxy-butyl]-phosphShow More⌵

Mol. Formula:
C9H15N2O7P

M.W.:
294.20

Type:
Small molecule

AlogP:
-1.56

Polar Surface Area:
141.85

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA279642

Name:
((2R,3S)-3,4-Bis-benzyloxy-2-hydroxy-butyl)-phosphonic acid diethyl ester

Mol. Formula:
C22H31O6P

M.W.:
422.46

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
74.22

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA14629

Name:
[3-Hydroxy-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethoxy)-butyShow More⌵

Mol. Formula:
C12H21N2O7P

M.W.:
336.28

Type:
Small molecule

AlogP:
-0.21

Polar Surface Area:
130.85

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA275871

Name:
[2-(4-Amino-2-oxo-2H-pyrimidin-1-ylmethoxy)-3-hydroxy-butyl]-phosphonic aciShow More⌵

Mol. Formula:
C9H16N3O6P

M.W.:
293.22

Type:
Small molecule

AlogP:
-1.27

Polar Surface Area:
147.90

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA14461

Name:
((2R,3S)-3-Benzyloxy-2-hydroxy-butyl)-phosphonic acid diethyl ester

Mol. Formula:
C15H25O5P

M.W.:
316.33

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA279840

Name:
[3,4-Dihydroxy-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-ylmethoxy)-Show More⌵

Mol. Formula:
C10H17N2O8P

M.W.:
324.23