Compounds

Type:
Small molecule

AlogP:
0.49

Polar Surface Area:
147.82

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3218388

Name:
(S)-1-((1H-imidazol-2-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5Show More⌵

Mol. Formula:
C25H23N5O2S2

M.W.:
489.63

2 activity values

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
93.09

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

geranylgeranyl diphosphate

Name:
Geranylgeranyl pyrophosphate

Mol. Formula:
C20H36O7P2

M.W.:
450.45

Type:
Small molecule

AlogP:
6.36

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA362028

Name:
3-[Biphenyl-4-ylmethyl-(2-thiophen-2-yl-ethyl)-amino]-3-(1H-imidazol-4-yl)-Show More⌵

Mol. Formula:
C25H25N3O2S

M.W.:
431.56

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
69.22

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA359958

Name:
(1H-Imidazol-4-ylmethyl)-(4-phenoxy-benzyl)-(2-p-tolyl-ethyl)-amine

Mol. Formula:
C26H27N3O

M.W.:
397.52

Type:
Small molecule

AlogP:
5.76

Polar Surface Area:
41.15

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA362624

Name:
(4-tert-Butyl-benzyl)-(1H-imidazol-4-ylmethyl)-(2-methyl-benzyl)-amine

Mol. Formula:
C23H29N3

M.W.:
347.51

Type:
Small molecule

AlogP:
5.22

Polar Surface Area:
31.92

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA180977

Name:
3-{Biphenyl-4-ylmethyl-[2-(4-fluoro-phenyl)-ethyl]-amino}-3-(1H-imidazol-4-Show More⌵

Mol. Formula:
C27H26FN3O2

M.W.:
443.52

Type:
Small molecule

AlogP:
5.48

Polar Surface Area:
69.22

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA368695

Name:
3-{(2,5-Dichloro-thiophene-3-sulfonyl)-[2-(4-fluoro-phenyl)-ethyl]-amino}-3Show More⌵

Mol. Formula:
C18H16Cl2FN3O4S2

M.W.:
492.38

Type:
Small molecule

AlogP:
4.37

Polar Surface Area:
103.36

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA178114

Name:
3-[(4-Butoxy-benzenesulfonyl)-cyclohexylmethyl-amino]-3-(1H-imidazol-4-yl)-Show More⌵

Mol. Formula:
C23H33N3O5S

M.W.:
463.60

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
112.59

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA178368

Name:
Heptyl-(1H-imidazol-4-ylmethyl)-(4-phenoxy-benzyl)-amine

Mol. Formula:
C24H31N3O

M.W.:
377.53

Type:
Small molecule

AlogP:
6.17

Polar Surface Area:
41.15

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA180029

Name:
3-{(4-Butoxy-benzenesulfonyl)-[2-(4-fluoro-phenyl)-ethyl]-amino}-3-(1H-imidShow More⌵

Mol. Formula:
C24H28FN3O5S

M.W.:
489.57

2 activity values

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
112.59

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA361521

Name:
3-(1H-Imidazol-4-yl)-3-[(4-phenoxy-benzyl)-(4-phenyl-butyl)-amino]-propioniShow More⌵

Mol. Formula:
C29H31N3O3

M.W.:
469.59

Type:
Small molecule

AlogP:
6.24

Polar Surface Area:
78.45

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA426604

Name:
[2-(4-Fluoro-phenyl)-ethyl]-(1H-imidazol-4-ylmethyl)-(4-phenoxy-benzyl)-amiShow More⌵

Mol. Formula:
C25H24FN3O

M.W.:
401.49

3 activity values

Type:
Small molecule

AlogP:
5.59

Polar Surface Area:
41.15

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA425159

Name:
[2-(4-Bromo-phenyl)-ethyl]-(1H-imidazol-4-ylmethyl)-(4-phenoxy-benzyl)-aminShow More⌵

Mol. Formula:
C25H24BrN3O

M.W.:
462.39

3 activity values

Type:
Small molecule

AlogP:
6.21

Polar Surface Area:
41.15

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA183296

Name:
3-[(1-Benzyl-pyrrolidin-3-yl)-(2,2-diphenyl-ethyl)-amino]-3-(1H-imidazol-4-Show More⌵

Mol. Formula:
C31H34N4O2

M.W.:
494.64

Type:
Small molecule

AlogP:
5.33

Polar Surface Area:
72.46

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA426056

Name:
3-[[2-(4-Fluoro-phenyl)-ethyl]-(4-phenoxy-benzyl)-amino]-3-(1H-imidazol-4-yShow More⌵

Mol. Formula:
C27H26FN3O3

M.W.:
459.52