Compounds

Type:
Unknown

AlogP:
2.22

Polar Surface Area:
63.40

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA4587378

Name:
N-(4-(4,6-dimethyl-2-oxopyrimidin-1(2H)-ylsulfonyl)phenyl)acetamide

Mol. Formula:
C14H15N3O4S

M.W.:
321.36

Type:
Unknown

AlogP:
1.06

Polar Surface Area:
98.13

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA4544405

Name:
5-(2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)hydrazono)Show More⌵

Mol. Formula:
C12H12N8O5

M.W.:
348.28

Type:
Unknown

AlogP:
-2.90

Polar Surface Area:
161.48

HBA:
11

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4475926

Name:
1-(4-aminophenylsulfonyl)-4,6-dimethylpyrimidin-2(1H)-one

Mol. Formula:
C12H13N3O3S

M.W.:
279.32

10 activity values

Type:
Unknown

AlogP:
0.68

Polar Surface Area:
95.05

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4447432

Name:
4-(4-aminophenylsulfonyl)piperazine-2,6-dione

Mol. Formula:
C10H11N3O4S

M.W.:
269.28

Type:
Unknown

AlogP:
-1.08

Polar Surface Area:
109.57

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

2-Amino-5-nitropyridine

Name:
5-nitropyridin-2-amine

Mol. Formula:
C5H5N3O2

M.W.:
139.11

Type:
Unknown

AlogP:
0.57

Polar Surface Area:
82.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4439806

Name:
4,6-dimethyl-1-tosylpyrimidin-2(1H)-one

Mol. Formula:
C13H14N2O3S

M.W.:
278.33

Type:
Unknown

AlogP:
1.41

Polar Surface Area:
69.03

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4217568

Name:
Ethyl 4-([((S)-4-methyl-1-oxo-1-[((S)-1-oxo-3-[(S)-2-oxopyrrolidin-3-yl]proShow More⌵

Mol. Formula:
C22H36N4O7

M.W.:
468.55

Type:
Small molecule

AlogP:
0.96

Polar Surface Area:
143.14

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4216101

Name:
Sodium(2S)-2-((S)-2-[(([1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy)cShow More⌵

Mol. Formula:
C26H45N4NaO10S

M.W.:
628.72

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
200.67

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4214471

Name:
4-Benzyl-1-(methylsulfonyl)piperidin-4-yl((S)-4-methyl-1-oxo-1-[((S)-1-oxo-Show More⌵

Mol. Formula:
C27H40N4O7S

M.W.:
564.71

Type:
Small molecule

AlogP:
1.37

Polar Surface Area:
150.98

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4214066

Name:
tert-Butyl 4-(([(S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-[(S)-2-oxopyrrolidin-3-yShow More⌵

Mol. Formula:
C24H40N4O7

M.W.:
496.61

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
143.14

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4213159

Name:
Sodium(2S)-1-hydroxy-2-((S)-4-methyl-2-[(([1-(methylsulfonyl)piperidin-4-ylShow More⌵

Mol. Formula:
C20H35N4NaO10S2

M.W.:
578.64

Type:
Small molecule

AlogP:
-1.23

Polar Surface Area:
208.51

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4212620

Name:
tert-Butyl 4-ethyl-4-(([(S)-4-methyl-1-oxo-1-([(S)-1-oxo-3-{(S)-2-oxopyrrolShow More⌵

Mol. Formula:
C26H44N4O7

M.W.:
524.66

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
143.14

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4209146

Name:
1-(Methylsulfonyl)piperidin-4-yl((S)-4-methyl-1-oxo-1-[((S)-1-oxo-3-[(S)-2-Show More⌵

Mol. Formula:
C20H34N4O7S

M.W.:
474.58

Type:
Small molecule

AlogP:
-0.24

Polar Surface Area:
150.98

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4208764

Name:
Sodium(2S)-2-((S)-2-[(([4-benzyl-1-(methylsulfonyl)piperidin-4-yl]oxy)carboShow More⌵

Mol. Formula:
C27H41N4NaO10S2

M.W.:
668.77

Type:
Small molecule

AlogP:
0.38

Polar Surface Area:
208.51

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4208240

Name:
Sodium(2S)-2-((S)-2-[(([1-(tert-butoxycarbonyl)piperidin-4-yl]oxy)carbonyl)Show More⌵

Mol. Formula:
C24H41N4NaO10S

M.W.:
600.67

10 activity values

7 unique targets

Type:
Small molecule

AlogP:
0.74

Polar Surface Area:
200.67

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4204431

Name:
Sodium(2S)-2-((S)-2-[(([1-(ethoxycarbonyl)piperidin-4-yl]oxy)carbonyl)aminoShow More⌵

Mol. Formula:
C22H37N4NaO10S

M.W.:
572.61

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
200.67

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4203883

Name:
Sodium(2S)-2-((S)-2-[(([4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy)Show More⌵

Mol. Formula:
C31H47N4NaO10S

M.W.:
690.79

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
200.67

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4202812

Name:
tert-Butyl 4-benzyl-4-([((S)-4-methyl-1-oxo-1-[((S)-1-oxo-3-[(S)-2-oxopyrroShow More⌵

Mol. Formula:
C31H46N4O7

M.W.:
586.73

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
143.14

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA11350

Name:
Pranlukast

Mol. Formula:
C27H25N5O4

M.W.:
483.53

5 activity values