Compounds

Type:
Small molecule

AlogP:
3.33

Polar Surface Area:
75.35

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA3087012

Name:
(5aR,6R)-8-fluoro-6-hydroxy-5a,6-dihydroindolo[2,1-b]quinazolin-12(5H)-one

Mol. Formula:
C15H11FN2O2

M.W.:
270.26

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
52.57

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.77

DETAILS

ALA3087009

Name:
2,8-difluoroindolo[2,1-b]quinazoline-6,12-dione

Mol. Formula:
C15H6F2N2O2

M.W.:
284.22

20 activity values

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
51.96

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2419942

Name:
(2S,3S,4S,5R,6S)-6-(4-(((2S,3S,4S,6R)-6-((1S,3R)-5,12-dihydroxy-3-(2-hydroxShow More⌵

Mol. Formula:
C41H42N2O21

M.W.:
898.78

Type:
Small molecule

AlogP:
0.03

Polar Surface Area:
357.74

HBA:
20

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2205006

Name:
ganoderic acid T

Mol. Formula:
C36H52O8

M.W.:
612.80

3 unique targets

Type:
Small molecule

AlogP:
6.97

Polar Surface Area:
116.20

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA2104737

Name:
TILOMISOLE

Mol. Formula:
C17H11ClN2O2S

M.W.:
342.81

3 activity values

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
54.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

MMAE

Name:
Monomethylauristatin E

Mol. Formula:
C39H67N5O7

M.W.:
717.99

61 activity values

32 unique targets

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
149.54

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA2058275

Name:
2-((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-(((2S,3S,4S,6R)-3-hydroxy-2-methyShow More⌵

Mol. Formula:
C42H44N2O22

M.W.:
928.81

9 activity values

5 unique targets

Type:
Small molecule

AlogP:
-0.46

Polar Surface Area:
377.97

HBA:
21

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA1278152

Name:
10-Hydroxy-5-methyl-12(H)-quino[3,4-b][1,4]benzothiazinium chloride

Mol. Formula:
C16H13ClN2OS

M.W.:
316.81

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
36.14

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1278063

Name:
9-Bromo-5-methyl-12(H)-quino[3,4-b][1,4]benzothiazinium chloride

Mol. Formula:
C16H12BrClN2S

M.W.:
379.71

Type:
Small molecule

AlogP:
4.64

Polar Surface Area:
15.91

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1278062

Name:
9-Chloro-5-methyl-12H-7-thia-12-aza-5-azonia-benzo[a]anthracene chloride

Mol. Formula:
C16H12Cl2N2S

M.W.:
335.26

Type:
Small molecule

AlogP:
4.53

Polar Surface Area:
15.91

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1277977

Name:
9-Fluoro-12(H)-quino[3,4-b][1,4]benzothiazinium chloride

Mol. Formula:
C16H12ClFN2S

M.W.:
318.80

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
15.91

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1276988

Name:
5-Decyl-12(H)-quino[3,4-b][1,4]benzothiazinium bromide

Mol. Formula:
C25H31BrN2S

M.W.:
471.51

Type:
Small molecule

AlogP:
7.48

Polar Surface Area:
15.91

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1276900

Name:
5-Buthyl-12(H)-quino[3,4-b][1,4]benzothiazinium bromide

Mol. Formula:
C19H19BrN2S

M.W.:
387.35

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
15.91

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1276111

Name:
5-Methyl-12H-7-thia-8,12-diaza-5-azonia-benzo[a]anthracene chloride

Mol. Formula:
C15H12ClN3S

M.W.:
301.80

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
28.80

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1276110

Name:
5-Methyl-12H-7-thia-12-aza-5-azonia-benzo[a]anthracene chloride

Mol. Formula:
C16H13ClN2S

M.W.:
300.81

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
15.91

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA550919

Name:
Manassantin A

Mol. Formula:
C42H52O11

M.W.:
732.87

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.82

Polar Surface Area:
123.53

HBA:
11

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA538002

Name:
2-Guanidino-thiazole-4-carboxylic acid (5-nitro-benzothiazol-2-yl)-amide hyShow More⌵

Mol. Formula:
C12H10ClN7O3S2

M.W.:
399.85

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
159.92

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA555671

Name:
2-Guanidino-thiazole-4-carboxylic acid (5-fluoro-4-methyl-benzothiazol-2-ylShow More⌵

Mol. Formula:
C13H12ClFN6OS2

M.W.:
386.87

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
119.28

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA538237

Name:
2-Guanidino-thiazole-4-carboxylic acid (6-tert-butyl-benzothiazol-2-yl)-amiShow More⌵

Mol. Formula:
C16H19ClN6OS2

M.W.:
410.96