Compounds

ALA5280051

Name:
phenyl(3-(quinolin-2-ylmethoxy)phenyl)methanol

Mol. Formula:
C23H19NO2

M.W.:
341.41

Type:
---

AlogP:
4.90

Polar Surface Area:
42.35

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2079592

Name:
5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3H-[1,3,4]t
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Mol. Formula:
C17H24N2OS2

M.W.:
336.53

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.18

Polar Surface Area:
38.05

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1907686

Name:
(S)-13-Methoxy-octadeca-9,11-dienoic acid (13(S)-O
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Mol. Formula:
C19H34O3

M.W.:
310.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
46.53

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1907683

Name:
(S)-15-Hydroxy-icosanoic acid (15(S)-OH-20 : 0)

Mol. Formula:
C20H40O3

M.W.:
328.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.08

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3085211

Name:
(S)-13-Hydroxy-octadeca-6,9,11-trienoic acid (13(S
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Mol. Formula:
C18H30O3

M.W.:
294.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3085210

Name:
15-Hydroxy-icosa-11,13-dienoic acid methyl ester (
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Mol. Formula:
C21H38O3

M.W.:
338.53

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA1743607

Name:
2-(4-Chloro-benzyl)-7-methyl-1H-benzoimidazol-4-ol
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Mol. Formula:
C15H14BrClN2O

M.W.:
353.65

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.82

Polar Surface Area:
48.91

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2114190

Name:
N-Hydroxy-2-(11-oxo-6,11-dihydro-dibenzo[b,e]oxepi
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Mol. Formula:
C17H15NO4

M.W.:
297.31

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
66.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA2111719

Name:
5-[1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-meth-(Z)
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Mol. Formula:
C19H27ClN2O3S

M.W.:
398.96

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
73.13

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4457977

Name:
[[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyle
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Mol. Formula:
C15H17BrN4O

M.W.:
349.23

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.37

Polar Surface Area:
72.41

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3745779

Name:
(E)-4-(3-(2-((5-(4-(methylsulfonyl)phenyl)-1-pheny
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Mol. Formula:
C30H27N3O8S2

M.W.:
621.69

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
143.75

HBA:
12

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA4284444

Name:
4-(4-(4-chlorophenyl)thiazol-2-ylamino)-2,6-dimeth
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Mol. Formula:
C17H15ClN2OS

M.W.:
330.84

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.53

Polar Surface Area:
45.15

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3217077

Name:
2-Ethylamino-5,7-dimethyl-4-pyridin-3-ylmethyl-ben
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Mol. Formula:
C17H21Cl2N3OS

M.W.:
386.35

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
58.04

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3217065

Name:
2-Amino-7-ethyl-5-methoxy-4-pyridin-3-ylmethyl-ben
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Mol. Formula:
C16H19Cl2N3O2S

M.W.:
388.32

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
81.26

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3216856

Name:
2-Amino-5,7-dimethyl-4-pyridin-3-ylmethyl-benzothi
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Mol. Formula:
C15H17Cl2N3OS

M.W.:
358.29

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
72.03

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3216618

Name:
2-Amino-5-methoxy-7-methyl-4-pyridin-3-ylmethyl-be
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Mol. Formula:
C15H17Cl2N3O2S

M.W.:
374.29

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
81.26

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3216177

Name:
2-Amino-4,5-dimethyl-7-pyridin-3-ylmethyl-benzothi
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Mol. Formula:
C15H17Cl2N3OS

M.W.:
358.29

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
72.03

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3215733

Name:
4,7-Dimethyl-2-methylamino-5-pyridin-3-ylmethyl-be
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Mol. Formula:
C16H19Cl2N3OS

M.W.:
372.32

Type:
Small molecule

AlogP:
3.65

Polar Surface Area:
58.04

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3215555

Name:
5,7-Dimethyl-2-propylamino-4-pyridin-3-ylmethyl-be
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Mol. Formula:
C18H23Cl2N3OS

M.W.:
400.38

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
58.04

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3215528

Name:
5-Methoxy-7-methyl-2-methylamino-4-pyridin-3-ylmet
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Mol. Formula:
C16H19Cl2N3O2S

M.W.:
388.32

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
67.27

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS