Compounds

ALA5279354

Name:
Bismerthiazol

Mol. Formula:
C5H6N6S4

M.W.:
278.41

Type:
---

AlogP:
2.20

Polar Surface Area:
81.42

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA5279115

Name:
N-(3-fluorophenyl)-2-((4-phenyl-5-(1-(quinazolin-4-yl)piperidin-4-yl)-4H-1,Show More⌵

Mol. Formula:
C29H26FN7OS

M.W.:
539.64

Type:
---

AlogP:
5.46

Polar Surface Area:
88.83

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA5287090

Name:
N-(2-nitrophenyl)-2-((4-phenyl-5-(1-(quinazolin-4-yl)piperidin-4-yl)-4H-1,2Show More⌵

Mol. Formula:
C29H26N8O3S

M.W.:
566.65

Type:
---

AlogP:
5.23

Polar Surface Area:
131.97

HBA:
10

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA5290826

Name:
N-(2,4-difluorophenyl)-2-((4-phenyl-5-(1-(quinazolin-4-yl)piperidin-4-yl)-4Show More⌵

Mol. Formula:
C29H25F2N7OS

M.W.:
557.63

Type:
---

AlogP:
5.60

Polar Surface Area:
88.83

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5267029

Name:
Ethyl 4-((8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio)quinazoline-2-caShow More⌵

Mol. Formula:
C17H12ClN5O2S

M.W.:
385.84

Type:
---

AlogP:
3.65

Polar Surface Area:
82.27

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA5266079

Name:
N-(3-nitrophenyl)-2-((4-phenyl-5-(1-(quinazolin-4-yl)piperidin-4-yl)-4H-1,2Show More⌵

Mol. Formula:
C29H26N8O3S

M.W.:
566.65

Type:
---

AlogP:
5.23

Polar Surface Area:
131.97

HBA:
10

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA5266000

Name:
N-(3-methoxyphenyl)-2-((4-phenyl-5-(1-(quinazolin-4-yl)piperidin-4-yl)-4H-1Show More⌵

Mol. Formula:
C30H29N7O2S

M.W.:
551.68

Type:
---

AlogP:
5.33

Polar Surface Area:
98.06

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA1934275

Name:
(4aR,4bR,7R,10aS)-methyl 4b-hydroxy-1,1,7,8-tetramethyl-9,10-dioxo-7-vinyl-Show More⌵

Mol. Formula:
C22H30O5

M.W.:
374.48

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
80.67

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1934274

Name:
(4aR,4bR,7R,9R,10aS)-methyl 4b,9-dihydroxy-1,1,7-trimethyl-10-oxo-7-vinyl-1Show More⌵

Mol. Formula:
C21H30O5

M.W.:
362.47

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1934273

Name:
(4a'R,4b'R,7'R,10a'S)-methyl 4b'-hydroxy-1',1',7'-trimethyl-10'-oxo-7'-vinyShow More⌵

Mol. Formula:
C22H30O5

M.W.:
374.48

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
76.13

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1934272

Name:
(4a'R,4b'R,7'R,10a'S)-methyl 4b'-methoxy-1',1',7'-trimethyl-10'-oxo-7'-vinyShow More⌵

Mol. Formula:
C23H32O5

M.W.:
388.50

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
65.13

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1934140

Name:
(1R,3a'S,4R,7a'R)-2-formyl-4,4',4'-trimethyl-3'-oxo-4-vinyl-3a',4',5',6',7'Show More⌵

Mol. Formula:
C20H26O5

M.W.:
346.42

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
80.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1934139

Name:
(3R,3aS,41R,6aS,10aR,10bR)-methyl 10b-hydroxy-3,7,7-trimethyl-5,6-dioxo-3-vShow More⌵

Mol. Formula:
C22H30O5

M.W.:
374.48

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
80.67

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1934138

Name:
(1R,5R,9S,10S)-6-(acetyloxy)-5-ethenyl-5,11,11- trimethyl-8,15-dioxo-16- oxShow More⌵

Mol. Formula:
C24H30O7

M.W.:
430.50

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
95.97

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1934137

Name:
15,16-dihydrosphaeropsidin A

Mol. Formula:
C20H28O5

M.W.:
348.44

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1934136

Name:
7-O-acetyl-7,O,15,16-tetrahydrosphaeropsidin A

Mol. Formula:
C22H32O6

M.W.:
392.49

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1934135

Name:
(1R,2R,5S,8R,9S,10S)-5-ethyl-2,8,9-trihydroxy- 5,11,11-trimethyl-16- oxatetShow More⌵

Mol. Formula:
C20H30O5

M.W.:
350.46

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1933078

Name:
(4aR,4bR,7R,10aS)-methyl 4b-hydroxy-1,1,7-trimethyl-9-oxo-7-vinyl-1,2,3,4,4Show More⌵

Mol. Formula:
C21H30O4

M.W.:
346.47

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
63.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1934134

Name:
(4aR,4bR,7R,9S,10aS)-4b,9-dihydroxy-1,1,7-trimethyl-7-vinyl-1,2,3,4,4a,4b,5Show More⌵

Mol. Formula:
C20H30O4

M.W.:
334.46

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
77.76

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1934133

Name:
7-O-Acetylsphaeropsidin B

Mol. Formula:
C22H30O6

M.W.:
390.48

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
93.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS