Compounds

ALA5266605

Name:
(E)-N'-(1-(3,4-dimethoxyphenyl)ethylidene)-3-phenyl-4,5-dihydroisoxazole-5-Show More⌵

Mol. Formula:
C20H21N3O4

M.W.:
367.41

Type:
---

AlogP:
2.74

Polar Surface Area:
81.51

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5275814

Name:
(E)-3-phenyl-N'-(1-(p-tolyl)ethylidene)-4,5-dihydroisoxazole-5-carbohydraziShow More⌵

Mol. Formula:
C19H19N3O2

M.W.:
321.38

Type:
---

AlogP:
3.03

Polar Surface Area:
63.05

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5285071

Name:
(E)-N'-(5-chloro-2-oxoindolin-3-ylidene)benzo[d][1,3]dioxole-5-carbohydraziShow More⌵

Mol. Formula:
C16H10ClN3O4

M.W.:
343.73

Type:
---

AlogP:
2.15

Polar Surface Area:
89.02

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA5199047

Name:
6-((R)-3-Hydroxypyrrolidin-1-yl)-3-((5-(trifluoromethyl)-[1,1'-biphenyl]-2-Show More⌵

Mol. Formula:
C26H22F3NO3

M.W.:
453.46

2 activity values

1 unique targets

Type:
---

AlogP:
5.40

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5206103

Name:
N-((3R)-1-(1-(3,4-difluorobenzyl)-3-oxo-1,3-dihydroisobenzofuran-5-yl)pyrroShow More⌵

Mol. Formula:
C21H20F2N2O3

M.W.:
386.40

1 activity values

1 unique targets

Type:
---

AlogP:
3.13

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA5205251

Name:
Methyl (3S)-1-(1-(4-(trifluoromethyl)benzyl)-3-oxo-1,3-dihydroisobenzofuranShow More⌵

Mol. Formula:
C22H20F3NO4

M.W.:
419.40

2 activity values

1 unique targets

Type:
---

AlogP:
4.16

Polar Surface Area:
55.84

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5195248

Name:
(3R)-1-(3-Oxo-1-(4-(trifluoromethyl)benzyl)-1,3-dihydroisobenzofuran-5-yl)pShow More⌵

Mol. Formula:
C21H18F3NO4

M.W.:
405.37

2 activity values

1 unique targets

Type:
---

AlogP:
4.07

Polar Surface Area:
66.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5194110

Name:
(R)-N-(methyl-11C)-N-(1-phenylpropan-2-yl)prop-2-yn-1-amine

Mol. Formula:
C13H17N

M.W.:
186.29

1 activity values

1 unique targets

Type:
---

AlogP:
2.18

Polar Surface Area:
3.24

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5192065

Name:
6-((S)-3-Hydroxypyrrolidin-1-yl)-3-(2-methylbenzyl)isobenzofuran-1(3H)-one

Mol. Formula:
C20H21NO3

M.W.:
323.39

2 activity values

1 unique targets

Type:
---

AlogP:
3.02

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA5191981

Name:
Methyl (3R)-1-(1-(3,4-difluorobenzyl)-3-oxo-1,3-dihydroisobenzofuran-5-yl)pShow More⌵

Mol. Formula:
C21H19F2NO4

M.W.:
387.38

2 activity values

1 unique targets

Type:
---

AlogP:
3.42

Polar Surface Area:
55.84

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5180787

Name:
Methyl (3R)-1-(1-(4-(trifluoromethyl)benzyl)-3-oxo-1,3-dihydroisobenzofuranShow More⌵

Mol. Formula:
C22H20F3NO4

M.W.:
419.40

2 activity values

1 unique targets

Type:
---

AlogP:
4.16

Polar Surface Area:
55.84

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5179955

Name:
Methyl (3S)-1-(1-(3,4-difluorobenzyl)-3-oxo-1,3-dihydroisobenzofuran-5-yl)pShow More⌵

Mol. Formula:
C21H19F2NO4

M.W.:
387.38

2 activity values

1 unique targets

Type:
---

AlogP:
3.42

Polar Surface Area:
55.84

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5178479

Name:
(3R)-1-(1-(3,4-difluorobenzyl)-3-oxo-1,3-dihydroisobenzofuran-5-yl)pyrrolidShow More⌵

Mol. Formula:
C20H17F2NO4

M.W.:
373.36

2 activity values

1 unique targets

Type:
---

AlogP:
3.33

Polar Surface Area:
66.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5176624

Name:
N-((3R)-1-(1-(4-Fluoro-2-methylbenzyl)-3-oxo-1,3-dihydroisobenzofuran-5-yl)Show More⌵

Mol. Formula:
C22H23FN2O3

M.W.:
382.44

1 activity values

1 unique targets

Type:
---

AlogP:
3.30

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA5169488

Name:
3-(4-Aminobenzyl)-6-((R)-3-hydroxypyrrolidin-1-yl)isobenzofuran-1(3H)-one

Mol. Formula:
C19H20N2O3

M.W.:
324.38

2 activity values

1 unique targets

Type:
---

AlogP:
2.29

Polar Surface Area:
75.79

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4451303

Name:
(R)-1,3-Dimethyl-8-(2,1,3,4-tetrahydronaphthalen-1-yl)-6,7,8,9-tetrahydropyShow More⌵

Mol. Formula:
C20H23N5O2

M.W.:
365.44

15 activity values

9 unique targets

Type:
Unknown

AlogP:
1.33

Polar Surface Area:
65.06

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4442891

Name:
8-(3-Chlorophenyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrazino[2,1-f]purine-2,4Show More⌵

Mol. Formula:
C16H16ClN5O2

M.W.:
345.79

13 activity values

9 unique targets

Type:
Unknown

AlogP:
1.11

Polar Surface Area:
65.06

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4176805

Name:
2-Benzyl-N'-(1-(4-chlorophenyl)ethylidene)-4-hydroxy-2H-1,2-benzothiazine-3Show More⌵

Mol. Formula:
C24H20ClN3O4S

M.W.:
481.96

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.31

Polar Surface Area:
99.07

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

2-Methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylic methyl ester-1,1-dioxide

Name:
methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide

Mol. Formula:
C11H11NO5S

M.W.:
269.28

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
83.91

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4176387

Name:
2-Benzyl-N'-(4-chlorobenzylidene)-4-hydroxy-2H-1,2-benzothiazine-3-carbohydShow More⌵

Mol. Formula:
C23H18ClN3O4S

M.W.:
467.93

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
99.07

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS