Compounds

ALA3633584

Name:
methyl N-(6-[sphingosyl-N-carbonyl]hexyl)carbamate

Mol. Formula:
C27H52N2O5

M.W.:
484.72

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.39

Polar Surface Area:
107.89

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3397463

Name:
6-(4-(2-methoxyphenyl)piperazin-1-ylsulfonyl)-7-methyl-2H-benzo[b][1,4]oxazShow More⌵

Mol. Formula:
C20H23N3O5S

M.W.:
417.49

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.85

Polar Surface Area:
88.18

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3397462

Name:
7-methyl-6-(4-(4-(trifluoromethyl)phenyl)piperazin-1-ylsulfonyl)-2H-benzo[bShow More⌵

Mol. Formula:
C20H20F3N3O4S

M.W.:
455.46

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
78.95

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA3397461

Name:
6-((4-(2-methoxyphenyl)piperazin-1-yl)sulfonyl)-7-methyl-4-(2-oxo-2-(thiophShow More⌵

Mol. Formula:
C26H27N3O6S2

M.W.:
541.65

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
96.46

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3397460

Name:
4-(2-(4-chlorophenyl)-2-oxoethyl)-6-((4-(2-methoxyphenyl)piperazin-1-yl)sulShow More⌵

Mol. Formula:
C28H28ClN3O6S

M.W.:
570.07

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
96.46

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3397459

Name:
4-(2-(4-methoxyphenyl)-2-oxoethyl)-6-((4-(2-methoxyphenyl)piperazin-1-yl)suShow More⌵

Mol. Formula:
C29H31N3O7S

M.W.:
565.65

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
105.69

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3397458

Name:
6-((4-(2-methoxyphenyl)piperazin-1-yl)sulfonyl)-7-methyl-4-(2-(4-nitrophenyShow More⌵

Mol. Formula:
C28H28N4O8S

M.W.:
580.62

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
139.60

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3397457

Name:
6-((4-(2-methoxyphenyl)piperazin-1-yl)sulfonyl)-7-methyl-4-(2-oxo-2-(p-tolyShow More⌵

Mol. Formula:
C29H31N3O6S

M.W.:
549.65

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
96.46

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3397456

Name:
6-((4-(2-methoxyphenyl)piperazin-1-yl)sulfonyl)-7-methyl-4-(2-oxo-2-phenyleShow More⌵

Mol. Formula:
C28H29N3O6S

M.W.:
535.62

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.12

Polar Surface Area:
96.46

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3397455

Name:
4-(2-([1,1'-biphenyl]-4-yl)-2-oxoethyl)-6-((4-(2-methoxyphenyl)piperazin-1-Show More⌵

Mol. Formula:
C34H33N3O6S

M.W.:
611.72

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
96.46

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3397454

Name:
7-methyl-4-(2-oxo-2-(thiophen-2-yl)ethyl)-6-((4-(4-(trifluoromethyl)phenyl)Show More⌵

Mol. Formula:
C26H24F3N3O5S2

M.W.:
579.62

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.19

Polar Surface Area:
87.23

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3397453

Name:
4-(2-(4-chlorophenyl)-2-oxoethyl)-7-methyl-6-((4-(4-(trifluoromethyl)phenylShow More⌵

Mol. Formula:
C28H25ClF3N3O5S

M.W.:
608.04

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
87.23

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3397452

Name:
4-(2-(4-methoxyphenyl)-2-oxoethyl)-7-methyl-6-((4-(4-(trifluoromethyl)phenyShow More⌵

Mol. Formula:
C29H28F3N3O6S

M.W.:
603.62

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
96.46

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3397451

Name:
7-methyl-4-(2-(4-nitrophenyl)-2-oxoethyl)-6-((4-(4-(trifluoromethyl)phenyl)Show More⌵

Mol. Formula:
C28H25F3N4O7S

M.W.:
618.59

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.04

Polar Surface Area:
130.37

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3397392

Name:
7-methyl-4-(2-oxo-2-(p-tolyl)ethyl)-6-((4-(4-(trifluoromethyl)phenyl)piperaShow More⌵

Mol. Formula:
C29H28F3N3O5S

M.W.:
587.62

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
87.23

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3397391

Name:
7-methyl-4-(2-oxo-2-phenylethyl)-6-((4-(4-(trifluoromethyl)phenyl)piperazinShow More⌵

Mol. Formula:
C28H26F3N3O5S

M.W.:
573.59

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
87.23

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3397390

Name:
4-(2-([1,1'-biphenyl]-4-yl)-2-oxoethyl)-7-methyl-6-((4-(4-(trifluoromethyl)Show More⌵

Mol. Formula:
C34H30F3N3O5S

M.W.:
649.69

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.80

Polar Surface Area:
87.23

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3397389

Name:
7-methyl-3-oxo-N-(3-thiomorpholinopropyl)-3,4-dihydro-2H-benzo[b][1,4]oxaziShow More⌵

Mol. Formula:
C16H23N3O4S2

M.W.:
385.51

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.04

Polar Surface Area:
87.74

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3397388

Name:
N-(3-(4-(4-fluorophenyl)piperazin-1-yl)propyl)-7-methyl-3-oxo-3,4-dihydro-2Show More⌵

Mol. Formula:
C22H27FN4O4S

M.W.:
462.55

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
90.98

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3397387

Name:
7-methyl-3-oxo-N-(3-(4-phenylpiperazin-1-yl)propyl)-3,4-dihydro-2H-benzo[b]Show More⌵

Mol. Formula:
C22H28N4O4S

M.W.:
444.56

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
90.98

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.63

DETAILS