Compounds

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
76.29

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3216704

Name:
(3S,4S,5R,6R)-3-Aminomethyl-6-methylhexahydropyridazine-4,5-diol dihydrochlShow More⌵

Mol. Formula:
C6H17Cl2N3O2

M.W.:
234.13

Type:
Small molecule

AlogP:
-2.47

Polar Surface Area:
90.54

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3216051

Name:
(3S,4S,5R,6R)-3-[((2S)-2-Amino-3-phenyl)propanoylaminomethyl]-6-methylhexahShow More⌵

Mol. Formula:
C15H26Cl2N4O3

M.W.:
381.30

Type:
Small molecule

AlogP:
-1.74

Polar Surface Area:
119.64

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3215812

Name:
(3S,4S,5R,6S)-3-[((2S)-2-Amino-6-phenyl)propanoylaminomethyl]-6-methylhexahShow More⌵

Mol. Formula:
C15H26Cl2N4O3

M.W.:
381.30

6 activity values

Type:
Small molecule

AlogP:
-1.74

Polar Surface Area:
119.64

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3215810

Name:
(3S,4S,5R,6S)-3-Aminomethyl-6-methylhexahydropyridazine-4,5-diol dihydrochlShow More⌵

Mol. Formula:
C6H17Cl2N3O2

M.W.:
234.13

Type:
Small molecule

AlogP:
-2.47

Polar Surface Area:
90.54

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2409348

Name:
(2S,3S,4R,5R,6R)-2-Ethylazepan-3,4,5,6-tetraol hydrochloride

Mol. Formula:
C8H18ClNO4

M.W.:
227.69

Type:
Small molecule

AlogP:
-2.19

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2409347

Name:
(2R,3S,4R,5R,6R)-2-Ethylazepan-3,4,5,6-tetraol hydrochloride

Mol. Formula:
C8H18ClNO4

M.W.:
227.69

Type:
Small molecule

AlogP:
-2.19

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2409346

Name:
(2S,3S,4R,5R,6R)-2-Propylazepan-3,4,5,6-tetraol hydrochloride

Mol. Formula:
C9H20ClNO4

M.W.:
241.72

Type:
Small molecule

AlogP:
-1.80

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2409344

Name:
(2S,3S,4R,5R,6S)-2-Ethyl-6-(hydroxymethyl)piperidine-3,4,5-triol hydrochlorShow More⌵

Mol. Formula:
C8H18ClNO4

M.W.:
227.69

Type:
Small molecule

AlogP:
-2.19

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2409343

Name:
(2R,3S,4R,5R,6S)-2-Ethyl-6-(hydroxymethyl)piperidine-3,4,5-triol hydrochlorShow More⌵

Mol. Formula:
C8H18ClNO4

M.W.:
227.69

Type:
Small molecule

AlogP:
-2.19

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2409342

Name:
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-propylpiperidine-3,4,5-triol hydrochloShow More⌵

Mol. Formula:
C9H20ClNO4

M.W.:
241.71

Type:
Small molecule

AlogP:
-1.80

Polar Surface Area:
92.95

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2021446

Name:
(3S,4R,5R,6R,7R),N-(3,5,6-trihydroxy-7-hydroxymethyl-azepan-4-yl)-acetamide

Mol. Formula:
C9H18N2O5

M.W.:
234.25

15 activity values

Type:
Small molecule

AlogP:
-2.85

Polar Surface Area:
111.05

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2021441

Name:
(3R,4S,5R,6R,7S),N-(3,5,6-trihydroxy-7-hydroxymethyl-azepan-4-yl)-acetamide

Mol. Formula:
C9H18N2O5

M.W.:
234.25

14 activity values

Type:
Small molecule

AlogP:
-2.85

Polar Surface Area:
111.05

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2021440

Name:
(3S,4R,5R,6R,7S),N-(3,5,6-trihydroxy-7-hydroxymethyl-azepan-4-yl)-acetamide

Mol. Formula:
C9H18N2O5

M.W.:
234.25

15 activity values

Type:
Small molecule

AlogP:
-2.85

Polar Surface Area:
111.05

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA1173832

Name:
(3S,4S,5R,6S)-3-(p-Phenylbenzoylaminomethyl)-6-methylhexahydropyridazine-4,Show More⌵

Mol. Formula:
C19H24ClN3O3

M.W.:
377.87

7 activity values

Type:
Small molecule

AlogP:
0.67

Polar Surface Area:
93.62

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA1173830

Name:
(3S,4S,5R,6R)-3-Hydroxymethyl-6-methylhexahydropyridazine-4,5-diol hydrochlShow More⌵

Mol. Formula:
C6H15ClN2O3

M.W.:
198.65

Type:
Small molecule

AlogP:
-2.43

Polar Surface Area:
84.75

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1172578

Name:
(3S,4S,5R,6S)-3-Hydroxymethyl-6-methylhexahydropyridazine-4,5-diol hydrochlShow More⌵

Mol. Formula:
C6H15ClN2O3

M.W.:
198.65

7 activity values

Type:
Small molecule

AlogP:
-2.43

Polar Surface Area:
84.75

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1172386

Name:
(3S,4S,5R,6S)-1-N-Benzyloxycarbonyl-3-[((S)-2,6-diamino)-hexanoylaminomethyShow More⌵

Mol. Formula:
C20H33N5O5

M.W.:
423.51

Type:
Small molecule

AlogP:
-0.81

Polar Surface Area:
163.17

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA1173113

Name:
(3S,4S,5R,6S)-1-N-Benzyloxycarbonyl-3-[((S)-2-amino-3-phenyl)propanoyl-aminShow More⌵

Mol. Formula:
C23H30N4O5

M.W.:
442.52

Type:
Small molecule

AlogP:
0.31

Polar Surface Area:
137.15

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1173112

Name:
(3S,4S,5R,6S)-1-N-Benzyloxycarbonyl-3-dodecanoylaminomethyl-6-methylhexahydShow More⌵

Mol. Formula:
C26H43N3O5

M.W.:
477.65