Compounds

ALA3613974

Name:
5-(2,2-diphenylacetyl)-1-(4-methoxy-3-methylbenzyl)-3a,4,5,6,7,7a-hexahydroShow More⌵

Mol. Formula:
C30H31N3O4

M.W.:
497.60

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
82.44

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2370904

Name:
Asn-Arg-Val-Tyr-alphaIle-His-Pro-Phe

Mol. Formula:
C50H72N14O11

M.W.:
1045.21

1 activity values

1 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA384462

Name:
N-(N-butyl-methylaminocarbonyl)-3-(4-imidazol-1-ylmethylphenyl)-5-isobutyltShow More⌵

Mol. Formula:
C24H32N4O3S2

M.W.:
488.68

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
84.30

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA385714

Name:
N-butylsulfonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sulfShow More⌵

Mol. Formula:
C22H29N3O4S3

M.W.:
495.69

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
98.13

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA216361

Name:
N-butylaminocarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2Show More⌵

Mol. Formula:
C23H30N4O3S2

M.W.:
474.65

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
93.09

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA216250

Name:
N-(1-butyloxy-methylcarbonyl)-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthShow More⌵

Mol. Formula:
C24H31N3O4S2

M.W.:
489.66

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
90.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA217084

Name:
N-(4,4,4-trifluoro-butyloxycarbonyl)-3-(4-imidazol-1-ylmethylphenyl)-5-isobShow More⌵

Mol. Formula:
C23H26F3N3O4S2

M.W.:
529.61

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.62

Polar Surface Area:
90.29

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA216515

Name:
N-butyloxycarbonyl-2-(4-imidazol-1-ylmethylphenyl)-4-iso-propoxybenzenesulfShow More⌵

Mol. Formula:
C24H29N3O5S

M.W.:
471.58

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
99.52

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA386671

Name:
N-tert-butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophenShow More⌵

Mol. Formula:
C23H29N3O4S2

M.W.:
475.64

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
90.29

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA215160

Name:
N-butyloxycarbonyl-2-(4-imidazol-1-ylmethylphenyl)-4-butoxybenzenesulfonamiShow More⌵

Mol. Formula:
C25H31N3O5S

M.W.:
485.61

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
99.52

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA215159

Name:
N-iso-propyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophenShow More⌵

Mol. Formula:
C22H27N3O4S2

M.W.:
461.61

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
90.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA214525

Name:
N-ethyloxycarbonyl-2-(4-imidazol-1-ylmethylphenyl)-4-butylbenzenesulfonamidShow More⌵

Mol. Formula:
C23H27N3O4S

M.W.:
441.55

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
90.29

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA386172

Name:
N-(methyloxy-ethyloxycarbonyl)-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butyltShow More⌵

Mol. Formula:
C22H27N3O5S2

M.W.:
477.61

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
99.52

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA214592

Name:
N-butyloxycarbonyl-2-(4-imidazol-1-ylmethylphenyl)-4-butylbenzenesulfonamidShow More⌵

Mol. Formula:
C25H31N3O4S

M.W.:
469.61

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.16

Polar Surface Area:
90.29

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA384577

Name:
N-iso-Butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiopheneShow More⌵

Mol. Formula:
C23H29N3O4S2

M.W.:
475.64

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
90.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA217673

Name:
N-butyloxycarbonyl-2-(4-imidazol-1-ylmethylphenyl)-4-iso-butylbenzenesulfonShow More⌵

Mol. Formula:
C25H31N3O4S

M.W.:
469.61

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
90.29

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA386269

Name:
N-ethyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sShow More⌵

Mol. Formula:
C21H25N3O4S2

M.W.:
447.58

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.29

Polar Surface Area:
90.29

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA217752

Name:
N-butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-(2-Methoxy-ethyl)thiopShow More⌵

Mol. Formula:
C22H27N3O5S2

M.W.:
477.61

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
99.52

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA217208

Name:
N-butylcarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sulfShow More⌵

Mol. Formula:
C23H29N3O3S2

M.W.:
459.64

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.85

Polar Surface Area:
81.06

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA214671

Name:
N-butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-(3-methoxy-benzyl)thioShow More⌵

Mol. Formula:
C27H29N3O5S2

M.W.:
539.68

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.47

Polar Surface Area:
99.52

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS