Compounds

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
75.93

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2447957

Name:
N-[4-oxo-1'-[2-(2-pyridyl)ethyl]spiro[3,4-dihydro-
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Mol. Formula:
C21H28ClN3O5S

M.W.:
469.99

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
88.60

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2323566

Name:
(S)-3-(Azetidin-2-ylmethoxy)-5-(hex-1-ynyl)-2-meth
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Mol. Formula:
C16H22N2O

M.W.:
258.36

32 activity values

16 unique targets

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
34.15

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1204345

Name:
N-[1'-(2-benzo[c][1,2,5]oxadiazol-5-ylethyl)-4-oxo
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Cas Number:
136075-60-0

Mol. Formula:
C22H25ClN4O5S

M.W.:
492.99

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
114.63

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1204312

Name:
N-[4-oxo-1'-[2-(2-pyridyl)ethyl]spiro[3,4-dihydro-
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Mol. Formula:
C21H28ClN3O5S

M.W.:
469.99

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
88.60

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1204311

Name:
1'-[2-(2-pyridyl)ethyl]spiro[3,4-dihydro-2H-chrome
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Mol. Formula:
C20H23ClN2O2

M.W.:
358.87

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
42.43

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA1203302

Name:
N-[1'-(4-nitrophenethyl)-4-oxospiro[3,4-dihydro-2H
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Mol. Formula:
C22H26ClN3O6S

M.W.:
495.99

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
118.85

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1203301

Name:
N-[1'-(2-benzo[c][1,2,5]oxadiazol-5-ylethyl)-4-hyd
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Mol. Formula:
C22H27ClN4O5S

M.W.:
495.00

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
117.79

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1203300

Name:
N-[1'-(2-benzo[c][1,2,5]oxadiazol-5-ylethyl)spiro[
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Mol. Formula:
C22H27ClN4O4S

M.W.:
479.00

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
97.56

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1203299

Name:
N-[4-oxo-1'-phenethylspiro[3,4-dihydro-2H-chromene
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Mol. Formula:
C22H27ClN2O4S

M.W.:
450.99

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
75.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1203298

Name:
N-[4-oxo-1'-[2-(2-pyridyl)ethyl]spiro[3,4-dihydro-
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Mol. Formula:
C21H28ClN3O5S

M.W.:
469.99

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
88.60

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1203297

Name:
N-[1'-(4-cyanophenethyl)-4-oxospiro[3,4-dihydro-2H
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Mol. Formula:
C23H26ClN3O4S

M.W.:
476.00

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
99.50

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1203296

Name:
N-(4-{2-[6-methylsulfonamido-4-oxospiro[3,4-dihydr
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Mol. Formula:
C23H30ClN3O6S2

M.W.:
544.10

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
121.88

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA173338

Name:
(1R,9R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-c
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Mol. Formula:
C20H25ClN2O2

M.W.:
360.89

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA174020

Name:
4-Chloro-8-oxa-tricyclo[7.3.1.0*2,7*]trideca-2(7),
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Cas Number:
141979-78-4

Mol. Formula:
C20H25ClN2O2

M.W.:
360.89

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA366617

Name:
(1S,9S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-c
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Cas Number:
136174-04-4

Mol. Formula:
C20H25ClN2O2

M.W.:
360.89

27 activity values

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA174195

Name:
2-Chloro-6,7,8,9-tetrahydro-dibenzofuran-4-carboxy
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Mol. Formula:
C20H23ClN2O2

M.W.:
358.87

1 unique targets

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
45.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA171518

Name:
4-Chloro-8-oxa-tricyclo[7.3.1.0*2,7*]trideca-2(7),
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Cas Number:
143170-09-6

Mol. Formula:
C20H25ClN2O2

M.W.:
360.89

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA171640

Name:
2-Chloro-5a,6,7,8,9,9a-hexahydro-dibenzofuran-4-ca
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Mol. Formula:
C19H25ClN2O3

M.W.:
364.87

4 activity values

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
50.80

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA369275

Name:
2-Chloro-5a,6,7,8,9,9a-hexahydro-dibenzofuran-4-ca
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Mol. Formula:
C20H23ClN2O2

M.W.:
358.87

4 activity values