Compounds

Type:
---

AlogP:
2.72

Polar Surface Area:
48.40

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4292739

Name:
3-((S)-3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isocShow More⌵

Mol. Formula:
C21H24O5

M.W.:
356.42

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
69.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4288260

Name:
4-bromo-3-((S)-3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6H-isochromShow More⌵

Mol. Formula:
C19H21BrO4

M.W.:
393.28

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3746662

Name:
1-adamantylmethyl 5-[hydroxy(tetrahydrofuran-2-yl)amino]isoxazole-3-carboxyShow More⌵

Mol. Formula:
C19H26N2O5

M.W.:
362.43

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
85.03

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3746105

Name:
3,5-Dimethyl-1-adamantyl 5-[hydroxy(tetrahydrofuran-2-yl)amino]isoxazole-3-Show More⌵

Mol. Formula:
C20H28N2O5

M.W.:
376.45

11 activity values

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
85.03

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3746445

Name:
4-(1-Adamantyl)benzyl 5-[hydroxy(tetrahydrofuran-2-yl)amino]isoxazole-3-carShow More⌵

Mol. Formula:
C25H30N2O5

M.W.:
438.52

Type:
Small molecule

AlogP:
4.83

Polar Surface Area:
85.03

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3747650

Name:
3-(i-propoxycarbonyl)-1-adamantyl 5-[hydroxy(tetrahydrofuran-2-yl)amino]isoShow More⌵

Mol. Formula:
C22H30N2O7

M.W.:
434.49

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
111.33

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3746578

Name:
2-(1-Adamantyloxy)ethyl 5-[hydroxy(tetrahydrofuran-2-yl)amino]isoxazole-3-cShow More⌵

Mol. Formula:
C20H28N2O6

M.W.:
392.45

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
94.26

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3746867

Name:
2-(1-Adamantyl)ethyl 5-[hydroxy(tetrahydrofuran-2-yl)amino]isoxazole-3-carbShow More⌵

Mol. Formula:
C20H28N2O5

M.W.:
376.45

Type:
Small molecule

AlogP:
3.77

Polar Surface Area:
85.03

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3747483

Name:
2-Adamantyl 5-[hydroxy(tetrahydrofuran-2-yl)amino]isoxazole-3-carboxylate

Mol. Formula:
C18H24N2O5

M.W.:
348.40

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
85.03

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3745877

Name:
1-Adamantyl 5-[hydroxy(tetrahydrofuran-2-yl)amino]isoxazole-3-carboxylate

Mol. Formula:
C18H24N2O5

M.W.:
348.40

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
85.03

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2298678

Name:
4-(5-methyl-2,3-dihydro-1,2,4-oxadiazol-3-yl)-2H-chromen-2-one

Mol. Formula:
C12H10N2O3

M.W.:
230.22

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
63.83

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2298677

Name:
methyl amino(2-oxo-2H-chromen-4-yl)methylenecarbamate

Mol. Formula:
C12H10N2O4

M.W.:
246.22

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
94.89

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2298673

Name:
7-(2-(bis(2-aminoethyl)amino)ethylamino)-4-methyl-2H-chromen-2-one

Mol. Formula:
C16H24N4O2

M.W.:
304.39

Type:
Small molecule

AlogP:
0.73

Polar Surface Area:
97.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2262370

Name:
3-(Pyridin-3-yl)propyl 1-(2-(6-methoxynaphthalen-2-yl)propanoyl)pyrrolidineShow More⌵

Mol. Formula:
C27H30N2O4

M.W.:
446.55

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
68.73

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2262368

Name:
2-Methoxy-4-methylphenyl 1-(2-(3-benzoylphenyl)propanoyl)pyrrolidine-2-carbShow More⌵

Mol. Formula:
C29H29NO5

M.W.:
471.55

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
72.91

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2262185

Name:
3-(Pyridin-3-yl)propyl 2-(4-isobutylphenyl)propanoate

Mol. Formula:
C21H27NO2

M.W.:
325.45

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
39.19

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2262184

Name:
2-Methoxy-4-methylphenyl 2-(4-isobutylphenyl)propanoate

Mol. Formula:
C21H26O3

M.W.:
326.44

Type:
Small molecule

AlogP:
4.91

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA2262183

Name:
2-Hydroxyethyl 1-(2-(4-isobutylphenyl)propanoyl)pyrrolidine-2-carboxylate

Mol. Formula:
C20H29NO4

M.W.:
347.46

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
66.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2262180

Name:
3-(Phenyl)propyl 1-(2-(4-isobutylphenyl)propanoyl)pyrrolidine-2-carboxylate

Mol. Formula:
C27H35NO3

M.W.:
421.58