Compounds

Type:
---

AlogP:
3.27

Polar Surface Area:
93.14

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5198320

Name:
(Z)-3-(4-Carboxybenzylidene)-4-methoxycarbonyl-5-methyl-1-phenyl-2-pyrrolonShow More⌵

Mol. Formula:
C21H17NO5

M.W.:
363.37

Type:
---

AlogP:
3.26

Polar Surface Area:
83.91

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA5196581

Name:
(Z)-3-(4-Carboxybenzylidene)-4-ethoxycarbonyl-1-(3-methoxyphenyl)-5-methyl-Show More⌵

Mol. Formula:
C23H21NO6

M.W.:
407.42

Type:
---

AlogP:
3.66

Polar Surface Area:
93.14

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

2-Chloro-5-(trifluoromethyl)pyrimidine

Name:
2-chloro-5-(trifluoromethyl)pyrimidine

Mol. Formula:
C5H2ClF3N2

M.W.:
182.53

6 activity values

3 unique targets

Type:
---

AlogP:
2.15

Polar Surface Area:
25.78

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.57

DETAILS

ALA5204946

Name:
(Z)-3-(4-Carboxybenzylidene)-4-methoxycarbonyl-1-(4-methoxyphenyl)-5-methylShow More⌵

Mol. Formula:
C22H19NO6

M.W.:
393.40

Type:
---

AlogP:
3.27

Polar Surface Area:
93.14

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5204908

Name:
(Z)-3-(3-Carboxybenzylidene)-4-methoxycarbonyl-1-(3-methoxyphenyl)-5-methylShow More⌵

Mol. Formula:
C22H19NO6

M.W.:
393.40

Type:
---

AlogP:
3.27

Polar Surface Area:
93.14

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5204733

Name:
(Z)-3-(4-Carboxybenzylidene)-1-(3-Hydroxyphenyl)-4-methoxycarbonyl-5-methylShow More⌵

Mol. Formula:
C21H17NO6

M.W.:
379.37

3 activity values

Type:
---

AlogP:
2.97

Polar Surface Area:
104.14

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

5-Chloro-2,3-dimethoxypyridine

Name:
5-chloro-2,3-dimethoxypyridine

Mol. Formula:
C7H8ClNO2

M.W.:
173.60

Type:
---

AlogP:
1.75

Polar Surface Area:
31.35

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.68

DETAILS

ALA5202960

Name:
(Z)-3-(4-Chlorobenzylidene)-4-methoxycarbonyl-1-(3-methoxyphenyl)-5-methyl-Show More⌵

Mol. Formula:
C21H18ClNO4

M.W.:
383.83

Type:
---

AlogP:
4.23

Polar Surface Area:
55.84

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5200630

Name:
(Z)-3-(4-(Hydroxycarbamoyl)benzylidene)-4-methoxycarbonyl-1-(3-methoxyphenyShow More⌵

Mol. Formula:
C22H20N2O6

M.W.:
408.41

3 activity values

Type:
---

AlogP:
2.69

Polar Surface Area:
105.17

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA5199737

Name:
(Z)-3-(4-Methoxybenzylidene)-4-methoxycarbonyl-1-(3-methoxyphenyl)-5-methylShow More⌵

Mol. Formula:
C22H21NO5

M.W.:
379.41

Type:
---

AlogP:
3.58

Polar Surface Area:
65.07

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5208690

Name:
(E)-3-(4-Carboxybenzylidene)-4-dimethylcarbamoyl-1-(3-methoxyphenyl)-5-methShow More⌵

Mol. Formula:
C23H22N2O5

M.W.:
406.44

Type:
---

AlogP:
3.19

Polar Surface Area:
87.15

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5207268

Name:
Sodium (Z)-2-((3-(4-methoxycarbonyl-1-(3-methoxyphenyl)-5-methyl-2-pyrrolonShow More⌵

Mol. Formula:
C21H18NNaO7S

M.W.:
451.43

Type:
---

AlogP:
2.82

Polar Surface Area:
110.21

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

5-Bromo-N,N-dimethylpyrazole-1-sulfonamide

Name:
5-bromo-N,N-dimethyl-1H-pyrazole-1-sulfonamide

Mol. Formula:
C5H8BrN3O2S

M.W.:
254.11

Type:
---

AlogP:
0.30

Polar Surface Area:
55.20

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA5195748

Name:
(Z)-4-Methoxycarbonyl-1-(3-methoxyphenyl)-5-methyl-3-(pyrimidin-5-ylmethyleShow More⌵

Mol. Formula:
C19H17N3O4

M.W.:
351.36

Type:
---

AlogP:
2.36

Polar Surface Area:
81.62

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5194448

Name:
(Z)-4-Methoxycarbonyl-1-(3-methoxyphenyl)-5-methyl-3-(4-(1H-tetrazol-5-yl)bShow More⌵

Mol. Formula:
C22H19N5O4

M.W.:
417.43

Type:
---

AlogP:
2.75

Polar Surface Area:
110.30

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

2-Chloro-4,6-dimethoxypyrimidine

Name:
2-chloro-4,6-dimethoxypyrimidine

Mol. Formula:
C6H7ClN2O2

M.W.:
174.59

Type:
---

AlogP:
1.15

Polar Surface Area:
44.24

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

PK11000

Name:
5-chloro-2-(methylsulfonyl)pyrimidine-4-carboxylic acid

Mol. Formula:
C6H5ClN2O4S

M.W.:
236.64

Type:
---

AlogP:
0.23

Polar Surface Area:
97.22

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

3,5-Dimethyl-4-iodo-1H-pyrazole

Name:
4-iodo-3,5-dimethyl-1H-pyrazole

Mol. Formula:
C5H7IN2

M.W.:
222.03