Compounds

ALA5271536

Name:
5,5'-diallyl-2'-(2-((4-isothiocyanatobutyl)thio)ethoxy)-[1,1'-biphenyl]-2-oShow More⌵

Mol. Formula:
C25H29NO2S2

M.W.:
439.65

Type:
---

AlogP:
6.51

Polar Surface Area:
41.82

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5269432

Name:
3-((2-methoxyquinolin-3-yl)methylene)-5-phenyl-1,3-dihydro-2H-pyrrol-2-one

Mol. Formula:
C21H16N2O2

M.W.:
328.37

Type:
---

AlogP:
3.80

Polar Surface Area:
51.22

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA5268963

Name:
5,5'-diallyl-2'-(2-((4-isothiocyanatobutyl)sulfonyl)ethoxy)-[1,1'-biphenyl]Show More⌵

Mol. Formula:
C25H29NO4S2

M.W.:
471.64

Type:
---

AlogP:
5.19

Polar Surface Area:
75.96

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA5282240

Name:
6-(but-2-en-1-yl)-4-(4-(2-hydroxypropan-2-yl)-2-methoxyphenyl)-1,6-dihydro-Show More⌵

Mol. Formula:
C21H24N2O3

M.W.:
352.43

Type:
---

AlogP:
3.81

Polar Surface Area:
67.25

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA5281096

Name:
2-cyano-N'-(1-((3S,8S,9R,10S,13R,14R)-3-hydroxy-8,9,10,13,14-pentamethyl-2,Show More⌵

Mol. Formula:
C37H48N4O2S

M.W.:
612.88

Type:
---

AlogP:
8.44

Polar Surface Area:
88.72

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA5281077

Name:
Apratoxin F

Mol. Formula:
C44H69N5O8S

M.W.:
828.13

Type:
---

AlogP:
5.13

Polar Surface Area:
158.15

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5280962

Name:
6-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-[1,2,4]triazolo[4,3-d][1,2,3,4]thiaShow More⌵

Mol. Formula:
C19H11N7S

M.W.:
369.41

Type:
---

AlogP:
3.94

Polar Surface Area:
84.65

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA5279714

Name:
Mandelalide A

Mol. Formula:
C32H50O11

M.W.:
610.74

Type:
---

AlogP:
1.95

Polar Surface Area:
153.37

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5277184

Name:
(3E,5E)-1-ethyl-3,5-bis(2,3,4-trimethoxybenzylidene)piperidin-4-one

Mol. Formula:
C27H33NO7

M.W.:
483.56

Type:
---

AlogP:
4.11

Polar Surface Area:
75.69

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA5273923

Name:
2-cyano-2-(4-hydroxy-3-phenylthiazol-2(3H)-ylidene)-N'-((1-((3S,8S,9R,10S,1Show More⌵

Mol. Formula:
C36H46N4O3S

M.W.:
614.86

Type:
---

AlogP:
7.93

Polar Surface Area:
108.95

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5286232

Name:
2-(1-(2-(2,4-dioxopentan-3-ylidene)-3-phenyl-2,3-dihydrothiazol-4-yl)-1H-beShow More⌵

Mol. Formula:
C23H18N4O2S

M.W.:
414.49

Type:
---

AlogP:
4.50

Polar Surface Area:
78.99

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA5283678

Name:
1'-((4-methoxybenzylidene)amino)-5'-oxo-1',4a,5',9a-tetrahydro-10H-spiro[acShow More⌵

Mol. Formula:
C25H20N4O2

M.W.:
408.46

Type:
---

AlogP:
3.75

Polar Surface Area:
77.72

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5283305

Name:
Ethyl 2-(4-(2-(cyanomethyl)-1H-benzo[d]imidazol-1-yl)-3-phenylthiazol-2(3H)Show More⌵

Mol. Formula:
C24H20N4O3S

M.W.:
444.52

Type:
---

AlogP:
4.48

Polar Surface Area:
88.22

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5289862

Name:
1-((3-ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-oxothiazolidin-2-ylShow More⌵

Mol. Formula:
C22H19IN4OS2

M.W.:
546.46

Type:
---

AlogP:
4.25

Polar Surface Area:
39.79

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5289411

Name:
Apratoxin G

Mol. Formula:
C43H67N5O8S

M.W.:
814.10

Type:
---

AlogP:
4.74

Polar Surface Area:
158.15

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA5289348

Name:
Mandelalide B

Mol. Formula:
C37H58O13

M.W.:
710.86

Type:
---

AlogP:
2.64

Polar Surface Area:
179.67

HBA:
13

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA5287994

Name:
5-hydroxy-2-methoxy-1,4-dihydrophenanthrene-1,4-dione

Mol. Formula:
C15H10O4

M.W.:
254.24

Type:
---

AlogP:
2.45

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA5266383

Name:
3-((2-(methylthio)quinolin-3-yl)methylene)-5-phenyl-1,3-dihydro-2H-pyrrol-2Show More⌵

Mol. Formula:
C21H16N2OS

M.W.:
344.44

Type:
---

AlogP:
4.51

Polar Surface Area:
41.99

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5209159

Name:
3-[4-[3-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxo-octoxy]phenyl]phenyl]prop-2Show More⌵

Mol. Formula:
C33H41NO5

M.W.:
531.69

3 activity values

2 unique targets

Type:
---

AlogP:
7.14

Polar Surface Area:
95.86

HBA:
4

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5209118

Name:
3-[4-[3-(1-adamantyl)-4-[4-(hydroxyamino)-4-oxo-butoxy]phenyl]phenyl]prop-2Show More⌵

Mol. Formula:
C29H33NO5

M.W.:
475.59

6 activity values

3 unique targets

Type:
---

AlogP:
5.58

Polar Surface Area:
95.86

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.19

DETAILS