Compounds

Type:
Small molecule

AlogP:
3.75

Polar Surface Area:
67.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4175431

Name:
4-((4-(3-(Methoxycarbonyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoShow More⌵

Mol. Formula:
C28H29NO6

M.W.:
475.54

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
101.93

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4173961

Name:
9-(3-Bromo-4-((3-fluorobenzyl)oxy)phenyl)-3,4,6,7,9,10-hexahydroacridine-1,Show More⌵

Mol. Formula:
C26H23BrFNO3

M.W.:
496.38

13 activity values

9 unique targets

Type:
Small molecule

AlogP:
5.87

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4172975

Name:
4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid

Mol. Formula:
C22H14N2O2

M.W.:
338.37

Type:
Small molecule

AlogP:
5.23

Polar Surface Area:
65.98

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA4171987

Name:
4-((2-Bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroShow More⌵

Mol. Formula:
C31H32BrNO5

M.W.:
578.50

Type:
Small molecule

AlogP:
6.70

Polar Surface Area:
92.70

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA4170095

Name:
4-((2,6-Dibromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahShow More⌵

Mol. Formula:
C14H11BrO3

M.W.:
307.14

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
46.53

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4169999

Name:
9-(3-Bromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridShow More⌵

Mol. Formula:
C23H26BrNO3

M.W.:
444.37

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
66.40

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4168633

Name:
4-((2,6-dibromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahShow More⌵

Mol. Formula:
C31H31Br2NO5

M.W.:
657.40

26 activity values

8 unique targets

Type:
Small molecule

AlogP:
7.46

Polar Surface Area:
92.70

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4167662

Name:
N-(4-(2-(dimethylamino)ethoxy)phenyl)-11,12-dihydro-6H-dibenzo[b,f]thiocin-Show More⌵

Mol. Formula:
C25H28N2OS

M.W.:
404.58

Type:
Small molecule

AlogP:
5.63

Polar Surface Area:
24.50

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4167562

Name:
4-((4-(3-Cyano-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-4-yl)phenoxy)meShow More⌵

Mol. Formula:
C25H22N2O4

M.W.:
414.46

Type:
Small molecule

AlogP:
4.46

Polar Surface Area:
99.42

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4165213

Name:
N-tert-butyl-2-(4-((cyclopentylamino)methyl)-2-methoxyphenoxy)acetamide

Mol. Formula:
C19H30N2O3

M.W.:
334.46

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
59.59

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4165080

Name:
4-((2,6-Dichloro-4-(1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-9-yl)phShow More⌵

Mol. Formula:
C27H23Cl2NO5

M.W.:
512.39

5 activity values

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
92.70

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4164117

Name:
4-((4-(1,8-Dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-9-yl)-2-methoxyphenoShow More⌵

Mol. Formula:
C28H27NO6

M.W.:
473.53

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
101.93

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4162185

Name:
4-((4-(8-Oxo-7,8,9,10,11,12-hexahydrobenzo[c]acridin-7-yl)phenoxy)methyl)beShow More⌵

Mol. Formula:
C31H25NO4

M.W.:
475.54

Type:
Small molecule

AlogP:
6.68

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4160712

Name:
NA

Mol. Formula:
C15H7F3N2O2S2

M.W.:
368.36

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
65.98

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4159754

Name:
2-(2-(3-cyano-4-(4-fluorophenyl)-6-(thiophen-2-yl)pyridin-2-ylthio)acetamidShow More⌵

Mol. Formula:
C20H14FN3O3S2

M.W.:
427.48

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
103.08

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4159304

Name:
9-(4-(Benzyloxy)-3-bromophenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroaShow More⌵

Mol. Formula:
C30H32BrNO3

M.W.:
534.49

Type:
Small molecule

AlogP:
7.00

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA214415

Name:
ethyl 4-hydroxy-2-methylquinoline-3-carboxylate

Mol. Formula:
C13H13NO3

M.W.:
231.25

13 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
59.42

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA216226

Name:
quinoline-3-carboxamide

Mol. Formula:
C10H8N2O

M.W.:
172.19

Type:
Small molecule

AlogP:
1.33

Polar Surface Area:
55.98

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.71

DETAILS

ETHYL 2-NAPHTHOATE

Name:
ethyl 2-naphthoate

Mol. Formula:
C13H12O2

M.W.:
200.24