Compounds

Type:
Small molecule

AlogP:
-1.27

Polar Surface Area:
273.24

HBA:
12

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3229813

Name:
N-(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2,4-dioxoShow More⌵

Mol. Formula:
C16H23IN4O7

M.W.:
510.29

Type:
Small molecule

AlogP:
-1.16

Polar Surface Area:
162.75

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3229812

Name:
3'-(Ethylthio)-3'-deoxythymidine

Mol. Formula:
C12H18N2O4S

M.W.:
286.35

Type:
Small molecule

AlogP:
0.25

Polar Surface Area:
84.32

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3229811

Name:
4-(((2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yShow More⌵

Mol. Formula:
C14H20N2O7S

M.W.:
360.39

Type:
Small molecule

AlogP:
-0.89

Polar Surface Area:
144.68

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3229810

Name:
3-(((2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yShow More⌵

Mol. Formula:
C13H18N2O7S

M.W.:
346.36

Type:
Small molecule

AlogP:
-1.28

Polar Surface Area:
144.68

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3229809

Name:
5'-(Ethylsulfinyl)-5'-deoxythymidine

Mol. Formula:
C12H18N2O5S

M.W.:
302.35

Type:
Small molecule

AlogP:
-0.74

Polar Surface Area:
107.38

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3229808

Name:
4-(((2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yShow More⌵

Mol. Formula:
C14H20N2O6S

M.W.:
344.39

Type:
Small molecule

AlogP:
0.09

Polar Surface Area:
121.62

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3229807

Name:
3-(((2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yShow More⌵

Mol. Formula:
C13H18N2O6S

M.W.:
330.36

Type:
Small molecule

AlogP:
-0.30

Polar Surface Area:
121.62

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3229806

Name:
2-(((2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yShow More⌵

Mol. Formula:
C12H16N2O6S

M.W.:
316.34

Type:
Small molecule

AlogP:
-0.69

Polar Surface Area:
121.62

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3229805

Name:
5'-Deoxy-5'-[(2-hydroxyethyl)thio]thymidine

Mol. Formula:
C12H18N2O5S

M.W.:
302.35

Type:
Small molecule

AlogP:
-0.78

Polar Surface Area:
104.55

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3229804

Name:
5'-Deoxy-5'-(ethylthio)thymidine

Mol. Formula:
C12H18N2O4S

M.W.:
286.35

Type:
Small molecule

AlogP:
0.25

Polar Surface Area:
84.32

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3229803

Name:
5'-[(2-(N-methylacetamido)ethyl]methylamino]-5'-deoxythymidine

Mol. Formula:
C16H26N4O5

M.W.:
354.41

3 activity values

Type:
Small molecule

AlogP:
-1.10

Polar Surface Area:
107.87

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3229802

Name:
5'-[(2-Acetamidoethyl)amino]-5'-deoxythymidine

Mol. Formula:
C14H22N4O5

M.W.:
326.35

Type:
Small molecule

AlogP:
-1.78

Polar Surface Area:
125.45

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3229801

Name:
5'-N-Acetyl-5'-(n-hexylamino)-5'-deoxythymidine

Mol. Formula:
C18H29N3O5

M.W.:
367.45

Type:
Small molecule

AlogP:
0.92

Polar Surface Area:
104.63

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3229800

Name:
5'-(n-Hexylamino)-5'-deoxythymidine

Mol. Formula:
C16H27N3O4

M.W.:
325.41

2 activity values

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
96.35

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3229799

Name:
5-(n-Butylamino)-5'-deoxythymidine

Mol. Formula:
C14H23N3O4

M.W.:
297.36

3 activity values

Type:
Small molecule

AlogP:
-0.12

Polar Surface Area:
96.35

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3229798

Name:
5'-(Ethylamino)-5'-deoxythymidine

Mol. Formula:
C12H19N3O4

M.W.:
269.30

3 activity values

Type:
Small molecule

AlogP:
-0.90

Polar Surface Area:
96.35

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3229797

Name:
N-(((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yShow More⌵

Mol. Formula:
C16H25N3O5

M.W.:
339.39

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
113.42

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3229796

Name:
N-(((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yShow More⌵

Mol. Formula:
C14H21N3O5

M.W.:
311.34

Type:
Small molecule

AlogP:
-0.59

Polar Surface Area:
113.42

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3229795

Name:
5'-amino-deoxythymidine

Mol. Formula:
C10H15N3O4

M.W.:
241.25

2 activity values