Compounds

Type:
Small molecule

AlogP:
5.24

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2287736

Name:
4-heptanoyl-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C24H32O3

M.W.:
368.52

Type:
Small molecule

AlogP:
5.77

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2287730

Name:
4-acryloyl-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C20H22O3

M.W.:
310.39

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2287726

Name:
3-mesityl-4-(2-methylbenzoyl)-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C25H26O3

M.W.:
374.48

Type:
Small molecule

AlogP:
5.43

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2287724

Name:
4-(4-fluorobenzoyl)-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

Mol. Formula:
C24H23FO3

M.W.:
378.44

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2228555

Name:
(3-bromo-5-(4-chlorophenyl)-4-cyano-2-(trifluoromethyl)-1H-pyrrol-1-yl)methShow More⌵

Mol. Formula:
C18H15BrClF3N2O2

M.W.:
463.68

17 activity values

6 unique targets

Type:
Small molecule

AlogP:
6.01

Polar Surface Area:
55.02

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA2228441

Name:
N'-benzoyl-N-tert-butyl-4-methoxybenzohydrazide

Mol. Formula:
C19H22N2O3

M.W.:
326.40

4 activity values

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
58.64

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2228440

Name:
N'-benzoyl-N-tert-butyl-4-chlorobenzohydrazide

Mol. Formula:
C18H19ClN2O2

M.W.:
330.81

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
49.41

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2228439

Name:
3,5-Dimethyl-benzoic acid N'-tert-butyl-N'-(3,5-dimethyl-benzoyl)-hydrazide

Mol. Formula:
C22H28N2O2

M.W.:
352.48

5 activity values

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
49.41

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2228438

Name:
N'-benzoyl-N-tert-butyl-3,5-dimethylbenzohydrazide

Mol. Formula:
C20H24N2O2

M.W.:
324.42

30 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.89

Polar Surface Area:
49.41

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2228437

Name:
N'-benzoyl-N-tert-butyl-2-methoxybenzohydrazide

Mol. Formula:
C19H22N2O3

M.W.:
326.40

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
58.64

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2228436

Name:
N'-benzoyl-N-tert-butyl-3-chlorobenzohydrazide

Mol. Formula:
C18H19ClN2O2

M.W.:
330.81

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
49.41

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2228435

Name:
N'-benzoyl-N-tert-butyl-2-chlorobenzohydrazide

Mol. Formula:
C18H19ClN2O2

M.W.:
330.81

16 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
49.41

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2228434

Name:
N-(1-((6-chloropyridin-3-yl)methyl)-3-(1,2-dibenzoyl-2-tert-butylhydrazinylShow More⌵

Mol. Formula:
C27H28ClN7O4S

M.W.:
582.09

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
115.49

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2228433

Name:
4-Methoxy-benzoic acid N'-tert-butyl-N'-(4-methoxy-benzoyl)-hydrazide

Mol. Formula:
C20H24N2O4

M.W.:
356.42

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
67.87

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2228432

Name:
2-Methoxy-benzoic acid N'-tert-butyl-N'-(2-methoxy-benzoyl)-hydrazide

Mol. Formula:
C20H24N2O4

M.W.:
356.42

4 activity values

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
67.87

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2228431

Name:
N-(1-(1-benzoyl-2-tert-butyl-2-(3,5-dimethylbenzoyl)hydrazinylthio)-3-((6-cShow More⌵

Mol. Formula:
C29H32ClN7O4S

M.W.:
610.14

8 activity values

Type:
Small molecule

AlogP:
5.58

Polar Surface Area:
115.49

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA2228430

Name:
N-(1-(2-tert-butyl-2-(3,5-dimethylbenzoyl)-1-(4-ethylbenzoyl)hydrazinylthioShow More⌵

Mol. Formula:
C31H36ClN7O4S

M.W.:
638.19

7 activity values

Type:
Small molecule

AlogP:
6.14

Polar Surface Area:
115.49

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA2228429

Name:
N-(1-(1-benzoyl-2-tert-butyl-2-(4-chlorobenzoyl)hydrazinylthio)-3-((6-chlorShow More⌵

Mol. Formula:
C27H27Cl2N7O4S

M.W.:
616.53

8 activity values

Type:
Small molecule

AlogP:
5.62

Polar Surface Area:
115.49

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA2228428

Name:
N-(1-(2-tert-butyl-1,2-bis(3,5-dimethylbenzoyl)hydrazinylthio)-3-((6-chloroShow More⌵

Mol. Formula:
C31H36ClN7O4S

M.W.:
638.19

9 activity values