Compounds

Type:
Unknown

AlogP:
1.74

Polar Surface Area:
185.95

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4558604

Name:
(S)-1-((S)-2-amino-4-methylpentanoyl)-N-((S)-1,6-diamino-1-oxohexan-2-yl)pyShow More⌵

Mol. Formula:
C17H33N5O3

M.W.:
355.48

Type:
Unknown

AlogP:
-0.55

Polar Surface Area:
144.54

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA4547950

Name:
[(S)-5-({(S)-1-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-phenyl-propionylaminoShow More⌵

Mol. Formula:
C39H56N6O8

M.W.:
736.91

2 activity values

Type:
Unknown

AlogP:
3.71

Polar Surface Area:
198.26

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4475786

Name:
tert-butyl (S)-5-((S)-2-((S)-1-acetylpyrrolidine-2-carboxamido)-4-methylpenShow More⌵

Mol. Formula:
C24H43N5O6

M.W.:
497.64

2 activity values

Type:
Unknown

AlogP:
1.19

Polar Surface Area:
159.93

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4455994

Name:
(S)-methyl 6-(((9H-fluoren-9-yl)methoxy)carbonylamino)-2-((S)-1-((S)-2-((S)Show More⌵

Mol. Formula:
C42H53N5O7

M.W.:
739.91

2 activity values

Type:
Unknown

AlogP:
4.45

Polar Surface Area:
169.16

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4435351

Name:
(((2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-ylShow More⌵

Mol. Formula:
C25H21FN7O9P

M.W.:
613.46

Type:
Unknown

AlogP:
1.86

Polar Surface Area:
231.06

HBA:
15

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4250128

Name:
2-(3-(4-tert-Butylbenzamido)phenyl)acetic acid

Mol. Formula:
C19H21NO3

M.W.:
311.38

6 activity values

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA4241985

Name:
2-(4-(4-tert-Butyl-2-methoxybenzamido)phenyl)acetic acid

Mol. Formula:
C20H23NO4

M.W.:
341.41

24 activity values

11 unique targets

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA4175980

Name:
4-cinnamoylbenzonitrile

Mol. Formula:
C16H11NO

M.W.:
233.27

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
40.86

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4172855

Name:
4-benzyl-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione

Mol. Formula:
C28H30O6

M.W.:
462.54

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4172638

Name:
(1E,4E)-1-(4-methoxyphenyl)-5-phenylpenta-1,4-dien-3-one

Mol. Formula:
C18H16O2

M.W.:
264.32

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4170453

Name:
4-cinnamoylbenzoic acid

Mol. Formula:
C16H12O3

M.W.:
252.27

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
54.37

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4169430

Name:
3,5-Bis((E)-2,4-dimethoxybenzylidene)-1-methylpiperidin-4-one

Mol. Formula:
C24H27NO5

M.W.:
409.48

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
57.23

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4168349

Name:
3,5-Bis((E)-3,5-dimethoxybenzylidene)-1-methylpiperidin-4-one

Mol. Formula:
C24H27NO5

M.W.:
409.48

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
57.23

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4168148

Name:
3,5-Bis((E)-4-ethoxybenzylidene)-1-methylpiperidin-4-one

Mol. Formula:
C24H27NO3

M.W.:
377.48

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
38.77

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4167901

Name:
3,5-Bis((E)-3-methoxybenzylidene)-1-methylpiperidin-4-one

Mol. Formula:
C22H23NO3

M.W.:
349.43

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
38.77

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4164743

Name:
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpenta-1,4-dien-3-one

Mol. Formula:
C18H16O3

M.W.:
280.32

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4163904

Name:
3,5-Bis((E)-2,3-dimethoxybenzylidene)-1-methylpiperidin-4-one

Mol. Formula:
C24H27NO5

M.W.:
409.48

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
57.23

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4162370

Name:
4,4'-((1E,4E)-3-oxopenta-1,4-diene-1,5-diyl)bis(4,1-phenylene)diacetate

Mol. Formula:
C21H18O5

M.W.:
350.37