Compounds

Type:
Small molecule

AlogP:
-0.23

Polar Surface Area:
94.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2289113

Name:
N-(3,4,5,6-Tetrahydrophthaloyl)-L-threonine

Mol. Formula:
C12H15NO5

M.W.:
253.25

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
94.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2289112

Name:
trans-1,2,3,4,5,6-hexahydrophthaloyl-L-threonine

Mol. Formula:
C12H17NO5

M.W.:
255.27

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
94.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2289111

Name:
N phthaloyl-L-threonine

Cas Number:
87068-79-9

Mol. Formula:
C12H11NO5

M.W.:
249.22

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
94.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2289110

Name:
cis-1,2,3,4,5,6-hexahydrophthaloyl-L-threonine

Mol. Formula:
C12H17NO5

M.W.:
255.27

15 activity values

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
94.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2289109

Name:
(Z)-2-phthalimido-2-butenoic acid

Mol. Formula:
C12H9NO4

M.W.:
231.21

12 activity values

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
74.68

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA2289108

Name:
N-(4,5-Dichlorophthaloyl)-L-threonine

Mol. Formula:
C12H9Cl2NO5

M.W.:
318.11

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
94.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2289107

Name:
(Z)-2-(3,4,5,6-Tetrahydrophthalimido)-2-butenoic a
Show More⌵

Mol. Formula:
C12H13NO4

M.W.:
235.24

Type:
Small molecule

AlogP:
1.21

Polar Surface Area:
74.68

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2289106

Name:
(Z)-2-(cis-1,2,3,6-tetrahydrophthalimido)-2-buteno
Show More⌵

Mol. Formula:
C12H13NO4

M.W.:
235.24

12 activity values

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
74.68

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2289105

Name:
(Z)-2-(trans-1,2,3,4,5,6-hexahydrophthalimido)-2-b
Show More⌵

Mol. Formula:
C12H15NO4

M.W.:
237.25

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
74.68

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2289104

Name:
(Z)-2-(cis-1,2,3,4,5,6-hexahydrophthalimido)-2-but
Show More⌵

Mol. Formula:
C12H15NO4

M.W.:
237.25

15 activity values

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
74.68

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2289103

Name:
(Z)-2-(4,5-dichlorophthalimido)-2-butenoic acid

Mol. Formula:
C12H7Cl2NO4

M.W.:
300.10