Compounds

ALA4067210

Name:
(S)-1-(8,9-dihydropyrano[2,3-g]indazol-1(7H)-yl)pr
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Cas Number:
478132-11-5

Mol. Formula:
C13H17N3O

M.W.:
231.30

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
53.07

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA4228478

Name:
(S)-2-(3-fluoro-1-(methylsulfonyl)-10-(4-(trifluor
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Mol. Formula:
C22H19F4NO4S2

M.W.:
501.52

38 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
76.37

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4202707

Name:
2-(1-(4-chlorobenzyl)-2,5-dimethyl-1H-indol-3-yl)-
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Cas Number:
1006604-91-6

Mol. Formula:
C25H22ClN3O3

M.W.:
447.92

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.18

Polar Surface Area:
73.22

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4128835

Name:
Evocalcet dihydrochloride

Mol. Formula:
C24H28Cl2N2O2

M.W.:
447.41

34 activity values

14 unique targets

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
52.57

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4073137

Name:
(4-(((2S,5R)-5-((R)-hydroxy(phenyl)methyl)pyrrolid
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Mol. Formula:
C29H34N4O2

M.W.:
470.62

33 activity values

11 unique targets

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
68.70

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3754675

Name:
N1-(benzo[d][1,3]dioxol-5-yl)-N2-(2,2,6,6-tetramet
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Mol. Formula:
C18H26ClN3O4

M.W.:
383.88

5 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
88.69

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3763669

Name:
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl nitrat
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Mol. Formula:
C9H18N2O4

M.W.:
218.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
75.84

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3809105

Name:
1-(2-fluoro-4-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydr
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Mol. Formula:
C26H29F7N4O4

M.W.:
594.53

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
105.14

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3526905

Name:
[(RS)-5-{4-[(6-methoxy-1-methyl-1H-benzimidazol-2-
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Cas Number:
299176-11-7

Mol. Formula:
C20H20ClN3O4S

M.W.:
433.92

84 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
82.45

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3251464

Name:
rac-3-(6-(cyclopropylmethyl)-7-methyl-6-azabicyclo
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Mol. Formula:
C18H26ClNO

M.W.:
307.87

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
23.47

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA3245219

Name:
N4-(6-methoxy-5-(4-methoxyphenylthio)quinolin-8-yl
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Mol. Formula:
C28H35N3O9S

M.W.:
589.67

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
69.40

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3121151

Name:
Methyl N-[(2S)-1-[(2S)-2-{5-[4-(4-{2-[(2S)-1-[(2R)
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Mol. Formula:
C43H50N8O4

M.W.:
742.93

27 activity values

14 unique targets

Type:
Small molecule

AlogP:
7.29

Polar Surface Area:
139.55

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA3092764

Name:
N1-(2,2,6,6-tetramethylpiperidin-4-yl)-N2-p-tolylo
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Mol. Formula:
C18H28ClN3O2

M.W.:
353.89

46 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
70.23

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2402572

Name:
2-[(3aR,4R,5S,7aS)-5-{(1S)-1-[3,5-bis(trifluoromet
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Mol. Formula:
C28H28F6N2O4

M.W.:
570.53

Type:
Small molecule

AlogP:
5.49

Polar Surface Area:
71.36

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2204980

Name:
3-fluoro-4-(5-fluoro-6-(4-(3-(2-fluoropropan-2-yl)
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Mol. Formula:
C23H26F3N7O2

M.W.:
489.50

13 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
100.28

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2204933

Name:
3-((1R,3R)-3-(4-(4-fluorophenyl)-1H-imidazol-2-yl)
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Mol. Formula:
C23H19FN6O

M.W.:
414.44

29 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.36

Polar Surface Area:
95.42

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2204327

Name:
(S)-N-((3S,6S,7R,10R)-6-(cyclohexylmethyl)-7-hydro
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Mol. Formula:
C39H59N5O8

M.W.:
725.93

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
158.77

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2181776

Name:
(E)-3-[4-({1-[(3-Cyclopentyl-1-methyl-2-pyridin-2-
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Cas Number:
494856-61-0

Mol. Formula:
C34H34N4O4

M.W.:
562.67

82 activity values

25 unique targets

Type:
Small molecule

AlogP:
6.29

Polar Surface Area:
113.32

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA2179264

Name:
N-Cyclopropylmethyl-7,8-dihydro-14beta-[3'-(methox
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Mol. Formula:
C25H28N2O6

M.W.:
452.51

19 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.38

Polar Surface Area:
105.17

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2113241

Name:
(R)-3'-(3-methylbenzo[b]thiophen-5-yl)spiro[1-azab
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Mol. Formula:
C18H20N2O3

M.W.:
312.37

66 activity values

26 unique targets

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
45.92

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.81

DETAILS