Compounds

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3322435

Name:
3-tert-butyl-7-((2,4-dichlorophenoxy)methyl)-4H-[1,3,4]thiadiazolo[2,3-c][1Show More⌵

Mol. Formula:
C15H14Cl2N4O2S

M.W.:
385.28

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3322434

Name:
3-tert-Butyl-7-[(2,3,5-trimethylphenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-cShow More⌵

Mol. Formula:
C18H22N4O2S

M.W.:
358.47

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3322433

Name:
3-tert-Butyl-7-[(2,6-dimethylphenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1Show More⌵

Mol. Formula:
C17H20N4O2S

M.W.:
344.44

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3322432

Name:
3-tert-Butyl-7-[(2-nitrophenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]Show More⌵

Mol. Formula:
C15H15N5O4S

M.W.:
361.38

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
112.52

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3322431

Name:
3-tert-Butyl-7-[(4-hydroxyphenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,Show More⌵

Mol. Formula:
C15H16N4O3S

M.W.:
332.39

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
89.61

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3322430

Name:
3-tert-Butyl-7-[(2-methoxyphenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,Show More⌵

Mol. Formula:
C16H18N4O3S

M.W.:
346.41

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
78.61

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3322429

Name:
3-tert-Butyl-7-(phenoxymethyl)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4Show More⌵

Mol. Formula:
C15H16N4O2S

M.W.:
316.39

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA3322428

Name:
3-tert-Butyl-7-[2-(4-chlorophenoxy)propan-2yl]-4H-[1,3,4]thiadiazolo[2,3-c]Show More⌵

Mol. Formula:
C17H19ClN4O2S

M.W.:
378.89

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3322427

Name:
3-tert-Butyl-7-[(2-chlorophenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4Show More⌵

Mol. Formula:
C15H15ClN4O2S

M.W.:
350.83

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3322426

Name:
3-tert-Butyl-7-[(2, 4, 5-trichlorophenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3Show More⌵

Mol. Formula:
C15H13Cl3N4O2S

M.W.:
419.72

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3322425

Name:
3-tert-Butyl-7-[(4-iodophenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]tShow More⌵

Mol. Formula:
C15H15IN4O2S

M.W.:
442.28

4 activity values

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3322424

Name:
7-[(4-acetylphenoxy)methyl]3-tert-butyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]Show More⌵

Mol. Formula:
C17H18N4O3S

M.W.:
358.42

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
86.45

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3322423

Name:
3-tert-Butyl-7-[(4-chloro-2-methylphenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3Show More⌵

Mol. Formula:
C16H17ClN4O2S

M.W.:
364.86

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
69.38

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2229006

Name:
callicarpenal

Mol. Formula:
C16H26O

M.W.:
234.38

2 activity values

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2064248

Name:
rac-(3aS,4R,9bR)-6,8-difluoro-5-methyl-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydrShow More⌵

Mol. Formula:
C18H16F2N2

M.W.:
298.34

5 activity values

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
16.13

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2064247

Name:
trans-(3aS,4S,9bR)-6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyShow More⌵

Mol. Formula:
C17H14F2N2

M.W.:
284.31

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2064246

Name:
trans-(3aR,4R,9bS)-6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyShow More⌵

Mol. Formula:
C17H14F2N2

M.W.:
284.31

3 activity values

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2064245

Name:
cis-(3aS,4R,9bR)-6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclShow More⌵

Mol. Formula:
C17H14F2N2

M.W.:
284.31

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA2064244

Name:
cis-(3aR,4S,9bS)-6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclShow More⌵

Mol. Formula:
C17H14F2N2

M.W.:
284.31