Compounds

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
104.45

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3144768

Name:
7-Chloro-2-phenyl-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione

Mol. Formula:
C16H10ClN3O2

M.W.:
311.73

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
70.65

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3144767

Name:
2-(4-Methoxy-phenyl)-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione

Mol. Formula:
C17H13N3O3

M.W.:
307.31

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
79.88

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3144766

Name:
2-Methyl-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione

Mol. Formula:
C11H9N3O2

M.W.:
215.21

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
70.65

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3144765

Name:
2-(3-Chloro-phenyl)-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione

Mol. Formula:
C16H10ClN3O2

M.W.:
311.73

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
70.65

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3144649

Name:
2-Phenyl-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione

Mol. Formula:
C16H11N3O2

M.W.:
277.28

Type:
Small molecule

AlogP:
2.16

Polar Surface Area:
70.65

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3144648

Name:
2-Benzyl-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione

Mol. Formula:
C17H13N3O2

M.W.:
291.31

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
70.65

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3144647

Name:
7-Chloro-2-(4-methoxy-phenyl)-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dShow More⌵

Mol. Formula:
C17H12ClN3O3

M.W.:
341.75

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
79.88

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3144646

Name:
2-(4-Chloro-phenyl)-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione

Mol. Formula:
C16H10ClN3O2

M.W.:
311.73

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
70.65

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3144645

Name:
2-(2-Chloro-phenyl)-3,5-dihydro-2H-pyrazolo[3,4-c]quinoline-1,4-dione

Mol. Formula:
C16H10ClN3O2

M.W.:
311.73

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
70.65

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2115569

Name:
6-Hydroxy-8-methyl-2,6-diaza-bicyclo[3.2.1]octan-7-one

Mol. Formula:
C7H12N2O2

M.W.:
156.18

Type:
Small molecule

AlogP:
-0.42

Polar Surface Area:
52.57

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.47

DETAILS

ALA2115541

Name:
6-Hydroxy-8-methyl-2,6-diaza-bicyclo[3.2.1]octan-7-one

Mol. Formula:
C7H12N2O2

M.W.:
156.18

Type:
Small molecule

AlogP:
-0.42

Polar Surface Area:
52.57

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.47

DETAILS

ALA2115479

Name:
(S,2S,4R)4-(2-Amino-3-phenyl-propionylamino)-5,7-dichloro-1,2,3,4-tetrahydrShow More⌵

Mol. Formula:
C19H19Cl2N3O3

M.W.:
408.29

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
104.45

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2115081

Name:
(S,2R,4S)4-(2-Amino-3-phenyl-propionylamino)-5,7-dichloro-1,2,3,4-tetrahydrShow More⌵

Mol. Formula:
C19H19Cl2N3O3

M.W.:
408.29

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
104.45

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2115077

Name:
(R,2R,4S)4-(2-Amino-3-phenyl-propionylamino)-5,7-dichloro-1,2,3,4-tetrahydrShow More⌵

Mol. Formula:
C19H19Cl2N3O3

M.W.:
408.29

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
104.45

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2111932

Name:
7-Chloro-6-fluoro-5-nitro-1,4-dihydro-quinoxaline-2,3-dione

Mol. Formula:
C8H2ClF2N3O4

M.W.:
277.57

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
109.38

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA427734

Name:
8-Chloro-5-oxo-9-[1,2,4]triazol-4-yl-5,6-dihydro-pyrazolo[1,5-c]quinazolineShow More⌵

Mol. Formula:
C13H7ClN6O3

M.W.:
330.69

20 activity values

8 unique targets

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
118.17

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA354484

Name:
Sodium salt 4,6-dichloro-3-[(E)-2-(2-isopropyl-phenylcarbamoyl)-vinyl]-1H-iShow More⌵

Mol. Formula:
C21H17Cl2N2NaO3

M.W.:
439.27

Type:
Small molecule

AlogP:
5.95

Polar Surface Area:
82.19

HBA:
2

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA353272

Name:
Sodium salt 4,6-dichloro-3-[(E)-2-(4-diethylamino-phenylcarbamoyl)-vinyl]-1Show More⌵

Mol. Formula:
C22H20Cl2N3NaO3

M.W.:
468.32

Type:
Small molecule

AlogP:
5.67

Polar Surface Area:
85.43

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA169890

Name:
Sodium salt 4,6-dichloro-3-[(E)-2-(4-trifluoromethyl-phenylcarbamoyl)-vinylShow More⌵

Mol. Formula:
C19H10Cl2F3N2NaO3

M.W.:
465.19