Compounds

Type:
---

AlogP:
3.83

Polar Surface Area:
98.23

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA5188506

Name:
4-((2S,4R,5S)-4,5-dihydroxytetrahydro-2H-thiopyran-2-ylthio)benzonitrile

Mol. Formula:
C12H13NO2S2

M.W.:
267.38

Type:
---

AlogP:
1.84

Polar Surface Area:
64.25

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA5186212

Name:
(2-(1-(4-fluorophenyl)-2-methyl-5-(4-(methylsulfonyl)phenyl)-1H-pyrrol-3-ylShow More⌵

Mol. Formula:
C21H21FN2O6S

M.W.:
448.47

4 activity values

2 unique targets

Type:
---

AlogP:
3.72

Polar Surface Area:
100.67

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA5179515

Name:
4-((3R,4R,5R)-3,4,5-trihydroxytetrahydro-2H-thiopyran-2-ylthio)benzonitrile

Mol. Formula:
C12H13NO3S2

M.W.:
283.37

Type:
---

AlogP:
0.81

Polar Surface Area:
84.48

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4865091

Name:
Sinuxylamide D

Mol. Formula:
C17H21NO4

M.W.:
303.36

Type:
Unknown

AlogP:
2.00

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4861415

Name:
Sinuxylamide B

Mol. Formula:
C19H25NO4

M.W.:
331.41

11 activity values

Type:
Unknown

AlogP:
2.78

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4859690

Name:
(Z)-4-(4-(Carboxymethyl)phenoxy)-2-methylbut-2-enoic acid

Mol. Formula:
C13H14O5

M.W.:
250.25

Type:
Unknown

AlogP:
1.72

Polar Surface Area:
83.83

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4855896

Name:
Sinuxylamide E

Mol. Formula:
C19H25NO5

M.W.:
347.41

Type:
Unknown

AlogP:
1.75

Polar Surface Area:
95.86

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4853717

Name:
Sinuxylamide A

Mol. Formula:
C20H27NO4

M.W.:
345.44

11 activity values

Type:
Unknown

AlogP:
2.87

Polar Surface Area:
64.63

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4848456

Name:
Sinuxylamide C

Mol. Formula:
C18H23NO4

M.W.:
317.39

Type:
Unknown

AlogP:
2.39

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4299556

Name:
KLRKHNCLQRRCMPLHRSVPFP

Mol. Formula:
C118H196N42O26S3

M.W.:
2715.33

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4299479

Name:
(S)-1-((S)-2-(2-((R)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)propanamShow More⌵

Mol. Formula:
C54H60F7N9O8

M.W.:
1096.12

19 activity values

9 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4299371

Name:
(S)-1-((S)-2-(2-((R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanaShow More⌵

Mol. Formula:
C57H67F6N9O8

M.W.:
1120.21

24 activity values

10 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4105285

Name:
(4aR,5S,8aS)-Methyl 4-(2-(4-Chloro-3-fluorophenyl)acetyl)-5-((S)-3-hydroxypShow More⌵

Mol. Formula:
C22H30Cl2FN3O4

M.W.:
490.40

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
73.32

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4105214

Name:
2-(Benzylamino)ethanehydroxamic Acid

Mol. Formula:
C9H12N2O2

M.W.:
180.21

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
61.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA4104733

Name:
2-Benzenesulfonyl-N-hydroxy-4-phenylbutyramide

Mol. Formula:
C16H17NO4S

M.W.:
319.38

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4104724

Name:
(4aR,5S,8aS)-Methyl 4-(2-(3,4-Dichlorophenyl)acetyl)-5-((R)-3-hydroxypyrrolShow More⌵

Mol. Formula:
C22H30Cl3N3O4

M.W.:
506.86

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
73.32

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA4104428

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4104145

Name:
NA

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4104114

Name:
(R)-N-(1-(6-(5-(1-ethyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrShow More⌵

Mol. Formula:
C23H26N8O

M.W.:
430.52