Compounds

ALA5267472

Name:
Celludinone A2

Mol. Formula:
C23H26O5

M.W.:
382.46

Type:
---

AlogP:
4.08

Polar Surface Area:
97.99

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5267175

Name:
(-)-(S)-1-(5-(4,5-diphenyl-1H-imidazol-2-ylsulfinyl)pentyl)-3,5-dimethyl-1HShow More⌵

Mol. Formula:
C25H28N4OS

M.W.:
432.59

Type:
---

AlogP:
5.54

Polar Surface Area:
69.56

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5266989

Name:
Helvamide

Mol. Formula:
C29H28N2O5

M.W.:
484.55

Type:
---

AlogP:
4.38

Polar Surface Area:
68.31

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5280709

Name:
Voluhemin B

Mol. Formula:
C38H53NO8

M.W.:
651.84

Type:
---

AlogP:
5.10

Polar Surface Area:
114.47

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5276496

Name:
[(2S)-2-[(5aR,6R,8R,9aR,10R)-6-acetoxy-10-hydroxy-5a-methyl-1-oxo-3-(3-pyriShow More⌵

Mol. Formula:
C27H31NO10

M.W.:
529.54

Type:
---

AlogP:
2.73

Polar Surface Area:
151.46

HBA:
11

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5276132

Name:
(3R,6S,9S,13R)-9-((1H-indol-3-yl)methyl)-6-benzyl-3-sec-butyl-13-((S)-hexanShow More⌵

Mol. Formula:
C35H46N4O5

M.W.:
602.78

Type:
---

AlogP:
4.60

Polar Surface Area:
129.39

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5275490

Name:
4-(4-((2s,5s)-2-(4,5-diphenyl-1H-imidazol-2-yl)-1,3-dioxan-5-yl)butyl)thiomShow More⌵

Mol. Formula:
C27H33N3O2S

M.W.:
463.65

Type:
---

AlogP:
5.62

Polar Surface Area:
50.38

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5274065

Name:
Celludinone B

Mol. Formula:
C40H38O8

M.W.:
646.74

Type:
---

AlogP:
7.94

Polar Surface Area:
155.52

HBA:
8

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA5287605

Name:
Clonoamide

Mol. Formula:
C15H25NO2

M.W.:
251.37

Type:
---

AlogP:
3.16

Polar Surface Area:
46.17

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5285975

Name:

Mol. Formula:
C37H51NO9

M.W.:
653.81

Type:
---

AlogP:
3.42

Polar Surface Area:
145.70

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5284960

Name:
1-(3-((2s,5s)-2-(4,5-diphenyl-1H-imidazol-2-yl)-1,3-dioxan-5-yl)propyl)-3,5Show More⌵

Mol. Formula:
C27H30N4O2

M.W.:
442.56

Type:
---

AlogP:
5.70

Polar Surface Area:
64.96

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5284543

Name:
trans-1-(4-(2-(4,5-diphenyl-1H-imidazol-2-yl)-1,3-dioxan-5-yl)butyl)-3,5-diShow More⌵

Mol. Formula:
C28H32N4O2

M.W.:
456.59

Type:
---

AlogP:
6.09

Polar Surface Area:
64.96

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5284134

Name:
1-(2-(2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl)-3-hydroxy-5-methylphenylShow More⌵

Mol. Formula:
C23H26O5

M.W.:
382.46

Type:
---

AlogP:
4.69

Polar Surface Area:
94.83

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5270860

Name:
(3R,6S,9S,13S)-3-sec-butyl-13-((S)-decan-2-yl)-6-methyl-9-(naphthalen-2-ylmShow More⌵

Mol. Formula:
C35H51N3O5

M.W.:
593.81

Type:
---

AlogP:
5.60

Polar Surface Area:
113.60

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA5283833

Name:
Voluhemin A

Mol. Formula:
C37H51NO8

M.W.:
637.81

Type:
---

AlogP:
4.45

Polar Surface Area:
125.47

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5272794

Name:
Celludinone A1

Mol. Formula:
C23H26O5

M.W.:
382.46

Type:
---

AlogP:
4.08

Polar Surface Area:
97.99

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4590029

Name:
(1R,3s,5S,6s)-3-(1-(5-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)pyridinShow More⌵

Mol. Formula:
C25H25F3N4O3

M.W.:
486.49

Type:
Unknown

AlogP:
4.74

Polar Surface Area:
91.34

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4554849

Name:
(1R,3s,5S,6r)-3-(1-(5-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)pyridinShow More⌵

Mol. Formula:
C25H25F3N4O3

M.W.:
486.49

Type:
Unknown

AlogP:
4.74

Polar Surface Area:
91.34

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4456692

Name:
(1R,3r,5S,6s)-3-(1-(5-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)pyridinShow More⌵

Mol. Formula:
C25H25F3N4O3

M.W.:
486.49

13 activity values

7 unique targets

Type:
Unknown

AlogP:
4.74

Polar Surface Area:
91.34

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4076731

Name:
1-(2,4-difluorophenyl)-3-(6-(4,5-diphenyl-1H-imidazol-2-ylthio)hexyl)urea

Mol. Formula:
C28H28F2N4OS

M.W.:
506.62

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.50

Polar Surface Area:
69.81

HBA:
3

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.15

DETAILS