Compounds

ALA3638049

Name:
3,7-Diazabicyclo[3.3.1]nonane-3-carboxylic acid, 7
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Mol. Formula:
C22H31N3O4

M.W.:
401.51

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
86.03

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2398423

Name:
1,3-Dimethoxycarbonyl-5-(isopropyloxycarbonyl)-6-m
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Mol. Formula:
C19H21N3O9

M.W.:
435.39

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
145.59

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2398420

Name:
1-Isopropyl5-methyl4-isopropyl-6-(3-nitrophenyl)-2
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Mol. Formula:
C19H23N3O7

M.W.:
405.41

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
128.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2398411

Name:
6-Isopropyl-5-(methoxycarbonyl)-4-(3-nitrophenyl)-
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Mol. Formula:
C15H17N3O5

M.W.:
319.32

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
110.57

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2398407

Name:
(+)-(S)-diisopropyl 4-methyl-6-(3-nitrophenyl)-2-o
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Mol. Formula:
C19H23N3O7

M.W.:
405.41

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
128.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2398406

Name:
(-)-(R)-diisopropyl 4-methyl-6-(3-nitrophenyl)-2-o
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Mol. Formula:
C19H23N3O7

M.W.:
405.41

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
128.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2398402

Name:
(-)-(R)-5-isopropyl 1-methyl 4-methyl-6-(3-nitroph
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Mol. Formula:
C17H19N3O7

M.W.:
377.35

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
128.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2398397

Name:
1-isopropyl 5-methyl 4-methyl-2-(methylthio)-6-(3-
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Mol. Formula:
C18H21N3O6S

M.W.:
407.45

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.66

Polar Surface Area:
111.34

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2381045

Name:
cis-1-(4-Chlorophenethyl)-3-(((1R,2S,5R)-6,6-dimet
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Mol. Formula:
C22H27ClN2O3

M.W.:
402.92

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2381044

Name:
1-(4-Chlorophenethyl)-3-((1R,2S,4R)-1,7,7-trimethy
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Mol. Formula:
C22H27ClN2O3

M.W.:
402.92

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2381041

Name:
(R)-1-(4-Chlorophenethyl)-3-((tetrahydrofuran-2-yl
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Mol. Formula:
C17H19ClN2O4

M.W.:
350.80

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
66.92

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2381027

Name:
1-(3-chlorophenethyl)-3-((1S,2S,3S,5R)-2,6,6-trime
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Mol. Formula:
C22H27ClN2O3

M.W.:
402.92

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2381026

Name:
1-(3-Chlorophenethyl)-3-((1R,2R,3R,5S)-2,6,6-trime
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Mol. Formula:
C22H27ClN2O3

M.W.:
402.92

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2381024

Name:
1-(3-Chlorophenethyl)-3-((1R,2S,4R)-1,7,7-trimethy
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Mol. Formula:
C22H27ClN2O3

M.W.:
402.92

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2381021

Name:
(R)-1-(3-Chlorophenethyl)-3-((tetrahydrofuran-2-yl
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Mol. Formula:
C17H19ClN2O4

M.W.:
350.80

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
66.92

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2380914

Name:
(S)-Methyl 2-(3-cyclopentyl-2,4,6-trioxotetrahydro
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Mol. Formula:
C19H22N2O5

M.W.:
358.39

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
83.99

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2380902

Name:
1-Cyclopentyl-3-(3-(trifluoromethyl)phenyl)pyrimid
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Mol. Formula:
C16H15F3N2O3

M.W.:
340.30

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA2380892

Name:
trans-(1S,2S)-2-(3-(3-Chlorophenethyl)-2,4,6-triox
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Mol. Formula:
C19H21ClN2O5

M.W.:
392.84

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
83.99

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2380890

Name:
1-(3-Chlorophenethyl)-3-((1S,2S)-2-hydroxycyclopen
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Mol. Formula:
C17H19ClN2O4

M.W.:
350.80

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
77.92

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2380888

Name:
cis-(1S,3R)-3-(3-(3-chlorophenethyl)-2,4,6-trioxot
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Mol. Formula:
C18H19ClN2O5

M.W.:
378.81

Type:
Small molecule

AlogP:
2.32

Polar Surface Area:
94.99

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.79

DETAILS