Compounds

Type:
Small molecule

AlogP:
-1.95

Polar Surface Area:
139.54

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3144082

Name:
2-(7-Amino-4-methyl-4H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-hydroxymethyl-tetraShow More⌵

Mol. Formula:
C11H17N5O4

M.W.:
283.29

Type:
Small molecule

AlogP:
-3.11

Polar Surface Area:
135.60

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3144081

Name:
2-(7-Amino-1-methyl-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-hydroxymethyl-tetraShow More⌵

Mol. Formula:
C11H15N5O4

M.W.:
281.27

Type:
Small molecule

AlogP:
-1.90

Polar Surface Area:
139.54

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3144080

Name:
7-Amino-3-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,4-dihydroShow More⌵

Mol. Formula:
C10H13N5O5

M.W.:
283.24

Type:
Small molecule

AlogP:
-2.62

Polar Surface Area:
170.37

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3144079

Name:
3-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,4-dihydro-pyrazolShow More⌵

Mol. Formula:
C10H12N4O6

M.W.:
284.23

Type:
Small molecule

AlogP:
-2.91

Polar Surface Area:
164.32

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3144078

Name:
2-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-pyrimidine-4-carboxShow More⌵

Mol. Formula:
C10H13N3O5

M.W.:
255.23

Type:
Small molecule

AlogP:
-2.27

Polar Surface Area:
138.79

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2392529

Name:
6-(Chloromethyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxy-4H-Show More⌵

Mol. Formula:
C17H18ClFN2O3

M.W.:
352.79

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
56.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2392528

Name:
6-(Chloromethyl)-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxy-4H-Show More⌵

Mol. Formula:
C17H18ClFN2O3

M.W.:
352.79

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
56.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2392527

Name:
6-(Chloromethyl)-3-hydroxy-2-({4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}Show More⌵

Mol. Formula:
C18H18ClF3N2O3

M.W.:
402.80

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
56.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2392526

Name:
6-(Chloromethyl)-3-hydroxy-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}Show More⌵

Mol. Formula:
C18H18ClF3N2O3

M.W.:
402.80

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
56.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2368589

Name:
2-Hydroxymethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-tetrahydro-furan-3-ol

Mol. Formula:
C11H13N3O3

M.W.:
235.24

Type:
Small molecule

AlogP:
0.07

Polar Surface Area:
80.40

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2368587

Name:
2-Hydroxymethyl-5-(6-methyl-2-methylsulfanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-Show More⌵

Mol. Formula:
C13H17N3O3S

M.W.:
295.36

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
80.40

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2368586

Name:
5-(4-Amino-6-chloro-2-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxymethyl-Show More⌵

Mol. Formula:
C12H15ClN4O3

M.W.:
298.73

Type:
Small molecule

AlogP:
0.62

Polar Surface Area:
106.42

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2368585

Name:
5-(4-Chloro-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxymethyl-tetrahydro-furan-Show More⌵

Mol. Formula:
C11H12ClN3O3

M.W.:
269.69

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
0.73

Polar Surface Area:
80.40

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2368584

Name:
5-(4-Amino-2-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxymethyl-tetrahydrShow More⌵

Mol. Formula:
C12H16N4O3

M.W.:
264.29

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
106.42

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2368583

Name:
5-(4-Amino-6-chloro-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxymethyl-tetrahydrShow More⌵

Mol. Formula:
C11H13ClN4O3

M.W.:
284.70

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
106.42

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2368582

Name:
5-(4-Amino-2-chloro-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxymethyl-tetrahydrShow More⌵

Mol. Formula:
C11H13ClN4O3

M.W.:
284.70

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
106.42

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2368581

Name:
5-(4-Amino-6-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxymethyl-tetrahydrShow More⌵

Mol. Formula:
C12H16N4O3

M.W.:
264.29