Compounds

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
99.10

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4171149

Name:
11alpha-(4-(4-(pyrrolidin-1-yl)acetamido)benzoyl)oxy-3,17beta-bis(methoxymeShow More⌵

Mol. Formula:
C35H46N2O7

M.W.:
606.76

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
95.56

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4169602

Name:
11alpha-(4-(4-(2-(4-methylpiperazin-1-yl)acetamido)benzoyl)oxy-3,17beta-bisShow More⌵

Mol. Formula:
C36H49N3O7

M.W.:
635.80

18 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
98.80

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4165547

Name:
11alpha-(4-(4-(4-methylpiperazin-1-yl)acetamido)benzoyl)oxy-3,17beta-dihydrShow More⌵

Mol. Formula:
C32H41N3O5

M.W.:
547.70

Type:
Small molecule

AlogP:
3.63

Polar Surface Area:
102.34

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4159287

Name:
11alpha-(4-(2-dimethylaminoacetamido)benzoyl)oxy-3,17beta-dihydroxyestra-1,Show More⌵

Mol. Formula:
C29H36N2O5

M.W.:
492.62

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
99.10

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2069076

Name:
4-[(3S,5R,10S,13R,14S,17R)-3-(3,5-Dihydroxy-4-methoxy-6-methyl-tetrahydro-pShow More⌵

Mol. Formula:
C30H44O9

M.W.:
548.67

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
127.21

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA2069068

Name:
4-[(3S,5R,10S,13S,14S,17S)-3-(3,5-Dihydroxy-4-methoxy-6-methyl-tetrahydro-pShow More⌵

Mol. Formula:
C30H44O9

M.W.:
548.67

8 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
127.21

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA1819229

Name:
3-(1-(4-Methoxyphenyl)-3-oxo-3-phenylpropylthio)propanoic acid

Mol. Formula:
C19H20O4S

M.W.:
344.43

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1819228

Name:
3-(3-Oxo-1,3-diphenylpropylthio)propanoic acid

Mol. Formula:
C18H18O3S

M.W.:
314.41

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
54.37

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1819223

Name:
3-(4-Nitro-phenylsulfanyl)-1,3-diphenylpropan-1-one

Mol. Formula:
C21H17NO3S

M.W.:
363.44

Type:
Small molecule

AlogP:
5.70

Polar Surface Area:
60.21

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1819220

Name:
1-(4-Chlorophenyl)-3-(4-methoxyphenyl)-3-(phenylthio)propan-1-one

Mol. Formula:
C22H19ClO2S

M.W.:
382.91

Type:
Small molecule

AlogP:
6.46

Polar Surface Area:
26.30

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA1819219

Name:
3-(4-Chlorophenylthio)-1-(4-methoxyphenyl)-3-phenylpropan-1-one

Mol. Formula:
C22H19ClO2S

M.W.:
382.91

Type:
Small molecule

AlogP:
6.46

Polar Surface Area:
26.30

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA395291

Name:
2-(4-(ethylsulfonyl)phenyl)-3-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)benzo[b]Show More⌵

Mol. Formula:
C29H31NO5S2

M.W.:
537.70

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.72

Polar Surface Area:
76.07

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA38797

Name:
(E)-N-(2-Dimethylamino-ethyl)-3-[4-((Z)-1,2-diphenyl-but-1-enyl)-phenyl]-N-Show More⌵

Mol. Formula:
C31H36N2O

M.W.:
452.64

Type:
Small molecule

AlogP:
6.48

Polar Surface Area:
23.55

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA36679

Name:
(E)-3-[4-((Z)-1,2-Diphenyl-but-1-enyl)-phenyl]-acrylamide

Mol. Formula:
C25H23NO

M.W.:
353.47

Type:
Small molecule

AlogP:
5.55

Polar Surface Area:
43.09

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA38776

Name:
(E)-3-[4-((Z)-1,2-Diphenyl-but-1-enyl)-phenyl]-N-ethyl-acrylamide

Mol. Formula:
C27H27NO

M.W.:
381.52

Type:
Small molecule

AlogP:
6.21

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA289612

Name:
(E)-3-[4-((Z)-1,2-Diphenyl-but-1-enyl)-phenyl]-N-(3-hydroxy-propyl)-acrylamShow More⌵

Mol. Formula:
C28H29NO2

M.W.:
411.55

Type:
Small molecule

AlogP:
5.57

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA39416

Name:
(E)-3-[4-((Z)-1,2-Diphenyl-but-1-enyl)-phenyl]-1-morpholin-4-yl-propenone

Mol. Formula:
C29H29NO2

M.W.:
423.56

Type:
Small molecule

AlogP:
5.93

Polar Surface Area:
29.54

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA39227

Name:
(E)-3-[4-((Z)-1,2-Diphenyl-but-1-enyl)-phenyl]-N-(3-methoxy-propyl)-acrylamShow More⌵

Mol. Formula:
C29H31NO2

M.W.:
425.57

Type:
Small molecule

AlogP:
6.22

Polar Surface Area:
38.33

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA41069

Name:
(E)-3-[4-((Z)-1,2-Diphenyl-but-1-enyl)-phenyl]-N,N-diethyl-acrylamide

Mol. Formula:
C29H31NO

M.W.:
409.57