Compounds

ALA3638053

Name:

Mol. Formula:
C22H31NO3

M.W.:
357.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
58.56

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3638051

Name:
Sulcardine

Mol. Formula:
C24H33N3O4S

M.W.:
459.61

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
82.11

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3638037

Name:
Cinnamophilin

Mol. Formula:
C20H24O5

M.W.:
344.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3638036

Name:

Mol. Formula:
C30H28N2O3

M.W.:
464.57

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.70

Polar Surface Area:
55.61

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3638034

Name:

Mol. Formula:
C19H15NO4

M.W.:
321.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
57.53

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3638033

Name:

Mol. Formula:
C27H27ClNO4+

M.W.:
464.97

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
36.92

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3638032

Name:

Mol. Formula:
C17H18N4O5

M.W.:
358.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
120.39

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3638031

Name:

Mol. Formula:
C29H33N3O2

M.W.:
455.60

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
51.73

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3436048

Name:
Ro_22-9193

Mol. Formula:
C23H31N3O7

M.W.:
461.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
59.22

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA2297604

Name:
3-chloro-2-(2-methylpentyloxy)thiochroman-4-ol

Mol. Formula:
C15H21ClO2S

M.W.:
300.85

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
29.46

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2297603

Name:
2-Butoxy-3-chloro-3,4-dihydro-2H-1-benzothiopyran-4-ol

Mol. Formula:
C13H17ClO2S

M.W.:
272.80

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
29.46

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2297602

Name:
3-Chloro-2-(propan-2-yloxy)-3,4-dihydro-2H-1-benzothiopyran-4-ol

Mol. Formula:
C12H15ClO2S

M.W.:
258.77

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
29.46

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2297601

Name:
3-Chloro-2-ethoxy-3,4-dihydro-2H-1-benzothiopyran-4-ol

Mol. Formula:
C11H13ClO2S

M.W.:
244.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
29.46

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS

ALA2262257

Name:
Ethyl 1-phenylethyl 1,4-dihydro-2,6-dimethyl-4-[2-(4-chlorophenyl)-4-thiazoShow More⌵

Mol. Formula:
C28H27ClN2O4S

M.W.:
523.05

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.57

Polar Surface Area:
77.52

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA2262255

Name:
Ethyl phenylethyl 1,4-dihydro-2,6-dimethyl-4-[2-(4-chlorophenyl)-4-thiazolyShow More⌵

Mol. Formula:
C28H27ClN2O4S

M.W.:
523.05

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.05

Polar Surface Area:
77.52

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2262254

Name:
Methyl phenylethyl 1,4-dihydro-2,6-dimethyl-4-[2-(4-chlorophenyl)-4-thiazolShow More⌵

Mol. Formula:
C27H25ClN2O4S

M.W.:
509.03

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.66

Polar Surface Area:
77.52

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2262252

Name:
Benzyl methyl 1,4-dihydro-2,6-dimethyl-4-[2-(4-chlorophenyl)-4-thiazolyl]-3Show More⌵

Mol. Formula:
C26H23ClN2O4S

M.W.:
495.00

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.61

Polar Surface Area:
77.52

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2262251

Name:
Cyclohexyl ethyl 1,4-dihydro-2,6-dimethyl-4-[2-(4-chlorophenyl)-4-thiazolylShow More⌵

Mol. Formula:
C26H29ClN2O4S

M.W.:
501.05

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.14

Polar Surface Area:
77.52

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2262250

Name:
Cyclohexyl methyl 1,4-dihydro-2,6-dimethyl-4-[2-(4-chlorophenyl)-4-thiazolyShow More⌵

Mol. Formula:
C25H27ClN2O4S

M.W.:
487.02

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.75

Polar Surface Area:
77.52

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2262247

Name:
Tertiarybutyl ethyl 1,4-dihydro-2,6-dimethyl-4-[2-(4-chlorophenyl)-4-thiazoShow More⌵

Mol. Formula:
C24H27ClN2O4S

M.W.:
475.01

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.60

Polar Surface Area:
77.52

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.57

DETAILS