Compounds

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
26.79

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA3277771

Name:
trans-N-Diethylcarbamyl-N,N',N'-trimethyl-1,2-diaminocyclobutane maleic aciShow More⌵

Mol. Formula:
C16H29N3O5

M.W.:
343.42

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
26.79

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3277770

Name:
trans-N-Diethylcarbamyl-N',N'-dimethyl-1,2-diaminocyclobutane citric acid

Mol. Formula:
C17H31N3O8

M.W.:
405.45

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
35.58

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3277769

Name:
trans-N-Carbethoxy-N',N'-dimethyl-1,2-diaminocyclobutane maleic acid

Mol. Formula:
C13H22N2O6

M.W.:
302.33

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA3277768

Name:
trans-N-Carbethoxy-N,N'-dimethyl-1,2-diaminocyclobutane maleic acid

Mol. Formula:
C13H22N2O6

M.W.:
302.33

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA3277767

Name:
trans-N-Carbethoxy-N-methyl-1,2-diaminocyclobutane hydrochloride

Mol. Formula:
C8H17ClN2O2

M.W.:
208.69

Type:
Small molecule

AlogP:
0.48

Polar Surface Area:
50.36

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA3277766

Name:
diethyl-(trans)-cyclobutane-1,2-diyldicarbamate

Mol. Formula:
C10H18N2O4

M.W.:
230.26

Type:
Small molecule

AlogP:
1.01

Polar Surface Area:
76.66

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3277765

Name:
trans-N-Carbethoxy-1,2-diaminocyclobutane hydrochloride

Mol. Formula:
C7H15ClN2O2

M.W.:
194.66

Type:
Small molecule

AlogP:
0.22

Polar Surface Area:
64.35

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3277764

Name:
cis-N-Carbethoxy-N',N'-dimethyl-1,2-diaminocyclobutane maleic acid

Mol. Formula:
C13H22N2O6

M.W.:
302.33

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ALA2107076

Name:
PEXANTEL

Mol. Formula:
C12H22N2O

M.W.:
210.32

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.65

DETAILS

ALA280120

Name:
4-[2-(5,6-Dichloro-1H-benzoimidazol-2-ylamino)-6-methyl-pyrimidin-4-ylaminoShow More⌵

Mol. Formula:
C20H19Cl2N7O

M.W.:
444.33

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
110.78

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA24582

Name:
N*2*-(5,6-Dichloro-1H-benzoimidazol-2-yl)-N*4*-(3-diethylaminomethyl-4-ethoShow More⌵

Mol. Formula:
C28H33Cl2N7O

M.W.:
554.53

Type:
Small molecule

AlogP:
7.27

Polar Surface Area:
90.99

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA24858

Name:
4-[2-(5,6-Dichloro-1H-benzoimidazol-2-ylamino)-5,6,7,8-tetrahydro-quinazoliShow More⌵

Mol. Formula:
C26H29Cl2N7O

M.W.:
526.47

Type:
Small molecule

AlogP:
6.57

Polar Surface Area:
101.99

HBA:
7

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA26762

Name:
4-[2-(5,6-Dichloro-1H-benzoimidazol-2-ylamino)-6-trifluoromethyl-pyrimidin-Show More⌵

Mol. Formula:
C23H22Cl2F3N7O

M.W.:
540.38

Type:
Small molecule

AlogP:
6.71

Polar Surface Area:
101.99

HBA:
7

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA24782

Name:
N*2*-(5,6-Dichloro-1H-benzoimidazol-2-yl)-N*4*-(3-diethylaminomethyl-4-methShow More⌵

Mol. Formula:
C24H27Cl2N7O

M.W.:
500.43

Type:
Small molecule

AlogP:
6.31

Polar Surface Area:
90.99

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA24833

Name:
4-[2-(5,6-Dichloro-1H-benzoimidazol-2-ylamino)-6-methyl-pyrimidin-4-ylaminoShow More⌵

Mol. Formula:
C23H25Cl2N7O

M.W.:
486.41

Type:
Small molecule

AlogP:
6.00

Polar Surface Area:
101.99

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA25346

Name:
N*2*-(5,6-Dichloro-1H-benzoimidazol-2-yl)-N*4*-(3-ethylaminomethyl-4-methoxShow More⌵

Mol. Formula:
C22H23Cl2N7O

M.W.:
472.38

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
99.78

HBA:
7

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA25010

Name:
N*2*-(5,6-Dichloro-1H-benzoimidazol-2-yl)-N*4*-(3-diethylaminomethyl-4-ethoShow More⌵

Mol. Formula:
C25H29Cl2N7O

M.W.:
514.46

Type:
Small molecule

AlogP:
6.70

Polar Surface Area:
90.99

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA24184

Name:
(2-{4-[4-Hydroxy-3-(4-methyl-piperazin-1-ylmethyl)-phenylamino]-6-trifluoroShow More⌵

Mol. Formula:
C31H29F3N8O2

M.W.:
602.62

Type:
Small molecule

AlogP:
5.54

Polar Surface Area:
122.30

HBA:
9

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA281355

Name:
5-[2-(5,6-Dichloro-1H-benzoimidazol-2-ylamino)-6-trifluoromethyl-pyrimidin-Show More⌵

Mol. Formula:
C29H26Cl2F3N7O

M.W.:
616.47