Compounds

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2377388

Name:
2-(diethylamino)ethyl 2-(2,6-dimethylphenyl)-2-hydroxy-2-phenylacetate

Mol. Formula:
C22H29NO3

M.W.:
355.48

6 activity values

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2377387

Name:
S-(2-(diethylamino)ethyl)2-hydroxy-2,2-diphenylethanethioate

Mol. Formula:
C20H25NO2S

M.W.:
343.49

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
40.54

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2377269

Name:
2-(diethylamino)ethyl 2-(1-hydroxycyclohexyl)-2-phenylacetate

Mol. Formula:
C20H31NO3

M.W.:
333.47

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2377267

Name:
2-(diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-(thiophen-2-yl)acetate

Mol. Formula:
C18H29NO3S

M.W.:
339.50

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
49.77

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2377261

Name:
2-(diisopropylamino)ethyl 2-hydroxy-2,2-diphenylacetate

Mol. Formula:
C22H29NO3

M.W.:
355.48

6 activity values

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
49.77

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

Methylbenactyzine Bromide

Name:
METHYLBENACTYZIUM BROMIDE

Mol. Formula:
C21H28BrNO3

M.W.:
422.36

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA540145

Name:
(3S)-1-allyl-1-(3-hydroxybenzyl)-3-((S)-3-(4-hydroxyphenyl)-2-(3-(4-(isoproShow More⌵

Mol. Formula:
C35H43IN4O6

M.W.:
742.66

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
136.99

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA553448

Name:
(3S)-3-((S)-2-(3-(5-(cyclohexyloxycarbonyl)thiophen-2-yl)ureido)-3-(4-hydroShow More⌵

Mol. Formula:
C34H43IN4O6S

M.W.:
762.71

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.31

Polar Surface Area:
136.99

HBA:
7

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA471214

Name:
ethyl 4-(3-((2S)-1-(1-(cyclopropylmethyl)pyrrolidin-3-ylamino)-3-(4-hydroxyShow More⌵

Mol. Formula:
C27H34N4O5

M.W.:
494.59

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
120.00

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA513228

Name:
ethyl 4-(3-((2S)-1-(1-ethylpyrrolidin-3-ylamino)-3-(4-hydroxyphenyl)-1-oxopShow More⌵

Mol. Formula:
C25H32N4O5

M.W.:
468.55

Type:
Small molecule

AlogP:
2.51

Polar Surface Area:
120.00

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA480878

Name:
ethyl 4-(3-((2S)-1-(1-benzylpyrrolidin-3-ylamino)-3-(4-hydroxyphenyl)-1-oxoShow More⌵

Mol. Formula:
C30H34N4O5

M.W.:
530.63

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
120.00

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA443925

Name:
ethyl 4-(3-((2S)-3-(4-hydroxyphenyl)-1-oxo-1-(1-(3-(trifluoromethyl)benzyl)Show More⌵

Mol. Formula:
C31H33F3N4O5

M.W.:
598.62

Type:
Small molecule

AlogP:
4.71

Polar Surface Area:
120.00

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA480877

Name:
ethyl 4-(3-((2S)-1-(1-(3-chlorobenzyl)pyrrolidin-3-ylamino)-3-(4-hydroxypheShow More⌵

Mol. Formula:
C30H33ClN4O5

M.W.:
565.07

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
120.00

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA521244

Name:
ethyl 4-(3-((2S)-1-(1-(3-cyanobenzyl)pyrrolidin-3-ylamino)-3-(4-hydroxyphenShow More⌵

Mol. Formula:
C31H33N5O5

M.W.:
555.64

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
143.79

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA501419

Name:
ethyl 4-(3-((2S)-1-(1-(benzo[d][1,3]dioxol-5-ylmethyl)pyrrolidin-3-ylamino)Show More⌵

Mol. Formula:
C31H34N4O7

M.W.:
574.63

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
138.46

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA519760

Name:
ethyl 4-(3-((2S)-3-(4-hydroxyphenyl)-1-(1-(2-methoxybenzyl)pyrrolidin-3-ylaShow More⌵

Mol. Formula:
C31H36N4O6

M.W.:
560.65

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
129.23

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA517087

Name:
ethyl 4-(3-((2S)-3-(4-hydroxyphenyl)-1-(1-(3-methoxybenzyl)pyrrolidin-3-ylaShow More⌵

Mol. Formula:
C31H36N4O6

M.W.:
560.65

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
129.23

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA480299

Name:
ethyl 4-(3-((2S)-3-(4-hydroxyphenyl)-1-(1-(4-methoxybenzyl)pyrrolidin-3-ylaShow More⌵

Mol. Formula:
C31H36N4O6

M.W.:
560.65

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
129.23

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA518001

Name:
ethyl 4-(3-((2S)-1-(1-(3-hydroxybenzyl)pyrrolidin-3-ylamino)-3-(4-hydroxyphShow More⌵

Mol. Formula:
C30H34N4O6

M.W.:
546.62