Compounds

ALA5267623

Name:
1-(2-chlorophenyl)-2-((5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl)thio)ethShow More⌵

Mol. Formula:
C14H8ClN3O4S2

M.W.:
381.82

Type:
---

AlogP:
4.33

Polar Surface Area:
99.13

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5266966

Name:
4-(2-Hydroxy-3-((2-hydroxyethyl)(methyl)amino)propoxy)-9H-xanthen-9-one hydShow More⌵

Mol. Formula:
C19H22ClNO5

M.W.:
379.84

Type:
---

AlogP:
1.61

Polar Surface Area:
83.14

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5266776

Name:
3-(2-(2-(furan-2-ylmethylene)hydrazineyl)thiazol-4-yl)-2H-chromen-2-one

Mol. Formula:
C17H11N3O3S

M.W.:
337.36

Type:
---

AlogP:
3.96

Polar Surface Area:
80.63

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5266227

Name:
Masticadienolic acid

Mol. Formula:
C30H48O3

M.W.:
456.71

Type:
---

AlogP:
7.40

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5220038

Name:
3-(2-fluoroethylamino)-4-[[(Z)-4-[[4-(1-piperidylmethyl)-2-thienyl]oxy]but-Show More⌵

Mol. Formula:
C20H26FN3O3S

M.W.:
407.51

1 activity values

1 unique targets

Type:
---

AlogP:
2.76

Polar Surface Area:
70.67

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA5280919

Name:
5-((1-Methyl-5-nitro-1H-imidazol-2-yl)methylene)-2-(thiophen-2-ylimino)thiaShow More⌵

Mol. Formula:
C12H9N5O3S2

M.W.:
335.37

Type:
---

AlogP:
2.28

Polar Surface Area:
102.42

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5276859

Name:
3-(2-hydrazineylthiazol-4-yl)-2H-chromen-2-one

Mol. Formula:
C12H9N3O2S

M.W.:
259.29

Type:
---

AlogP:
2.20

Polar Surface Area:
81.15

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5275133

Name:
1-Methyl-4-nitro-5-(phenylsulfonyl)-1H-imidazole

Mol. Formula:
C10H9N3O4S

M.W.:
267.27

Type:
---

AlogP:
1.16

Polar Surface Area:
95.10

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5290146

Name:
Isobrasiliensic acid

Mol. Formula:
C32H46O6

M.W.:
526.71

Type:
---

AlogP:
7.43

Polar Surface Area:
100.90

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5287831

Name:
2-(1-Methyl-5-nitro-1H-imidazol-2-yl)-5-((1-phenylethyl)thio)-1,3,4-thiadiaShow More⌵

Mol. Formula:
C14H13N5O2S2

M.W.:
347.43

Type:
---

AlogP:
3.70

Polar Surface Area:
86.74

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5286625

Name:
Isomasticadienolic acid

Mol. Formula:
C30H48O3

M.W.:
456.71

Type:
---

AlogP:
7.54

Polar Surface Area:
57.53

HBA:
2

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5315706

Name:
7-(4-(2-(2-chlorophenyl)-2-(methoxyimino)ethyl)piperazin-1-yl)-1-cyclopropyShow More⌵

Mol. Formula:
C26H26ClFN4O4

M.W.:
512.97

Type:
---

AlogP:
4.00

Polar Surface Area:
87.37

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5270140

Name:
5-Methoxy-3,4-dehydroxanthomegnin

Mol. Formula:
C16H12O7

M.W.:
316.27

Type:
---

AlogP:
1.72

Polar Surface Area:
103.04

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA5267801

Name:
2-(5-(5-Nitrofuran-2-yl)-1,3,4-thiadiazol-2-ylthio)-N-propylacetamide

Mol. Formula:
C11H12N4O4S2

M.W.:
328.38

Type:
---

AlogP:
2.32

Polar Surface Area:
111.16

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5267723

Name:
Brasiliensic acid

Mol. Formula:
C32H46O6

M.W.:
526.71

Type:
---

AlogP:
7.43

Polar Surface Area:
100.90

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5271476

Name:
5-((5-Nitrofuran-2-yl)methylene)-2-(thiophen-2-ylimino)thiazolidin-4-one

Mol. Formula:
C12H7N3O4S2

M.W.:
321.34

Type:
---

AlogP:
3.14

Polar Surface Area:
97.74

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5198732

Name:
Mitracarpirtoside D

Mol. Formula:
C26H34O14

M.W.:
570.54

3 activity values

1 unique targets

Type:
---

AlogP:
-2.76

Polar Surface Area:
217.22

HBA:
14

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA5196518

Name:
Mitracarpirtol B

Mol. Formula:
C16H10O5

M.W.:
282.25

3 activity values

1 unique targets

Type:
---

AlogP:
1.95

Polar Surface Area:
80.67

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5204590

Name:
Mitracarpirtoside E

Mol. Formula:
C26H34O13

M.W.:
554.55

3 activity values

1 unique targets

Type:
---

AlogP:
-1.73

Polar Surface Area:
196.99

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA5201047

Name:
(2R,3S,4S,5R,6S)-2-methyl-6-[[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroShow More⌵

Mol. Formula:
C25H30O12

M.W.:
522.50

3 activity values

1 unique targets

Type:
---

AlogP:
-1.27

Polar Surface Area:
187.76

HBA:
12

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS