Compounds

Type:
Small molecule

AlogP:
6.30

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3349564

Name:
(R)-2-(6-Methoxy-naphthalen-2-yl)-propionic acid 2-(6-hydroxy-2,5,7,8-tetraShow More⌵

Mol. Formula:
C29H34O5

M.W.:
462.59

Type:
Small molecule

AlogP:
6.30

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2373179

Name:
Phosphono borate-Phosphoric acid di-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tShow More⌵

Mol. Formula:
C10H15BN5Na4O12P3

M.W.:
592.95

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2372386

Name:
2-Amino-4,6-dimethyl-7-oxiranylmethoxy-3-oxo-3H-phenoxazine-1,9-dicarboxyliShow More⌵

Mol. Formula:
C65H90N12O18

M.W.:
1327.50

22 activity values

6 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2369146

Name:
2-Amino-4,6-dimethyl-7-oxiranylmethoxy-3-oxo-3H-phenoxazine-1,9-dicarboxyliShow More⌵

Mol. Formula:
C65H90N12O18

M.W.:
1327.50

44 activity values

6 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2368591

Name:
Nisin Z

Mol. Formula:
C140H228N40O37S7

M.W.:
3288.08

22 activity values

5 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

2-Methylthioadenosine triphosphate tetrasodium salt

Name:
Phosphoric acid tri-[5-(6-amino-2-methyl sufanyl-purin-9-yl)-3,4-dihydroxy-Show More⌵

Mol. Formula:
C11H14N5Na4O13P3S

M.W.:
641.20

Type:
Small molecule

AlogP:
-0.91

Polar Surface Area:
279.13

HBA:
15

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA2364735

Name:
Phosphoric acid tri-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-Show More⌵

Mol. Formula:
C10H12N5Na4O13P3

M.W.:
595.11

Type:
Small molecule

AlogP:
-1.63

Polar Surface Area:
279.13

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA2304162

Name:
2-[1-(6-Amino-purin-9-yl)-2-oxo-ethoxy]-3-hydroxy-butyraldehyde

Mol. Formula:
C11H13N5O4

M.W.:
279.26

7 activity values

Type:
Small molecule

AlogP:
-0.93

Polar Surface Area:
133.22

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2115251

Name:
2-(6-Methoxy-naphthalen-2-yl)-propionic acid 2-(5-hydroxy-2,4,6,7-tetramethShow More⌵

Mol. Formula:
C28H32O5

M.W.:
448.56

6 activity values

Type:
Small molecule

AlogP:
5.91

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2114263

Name:
(R)-2-(6-Methoxy-naphthalen-2-yl)-propionic acid 2-(6-hydroxy-2,5,7,8-tetraShow More⌵

Mol. Formula:
C29H34O5

M.W.:
462.59

Type:
Small molecule

AlogP:
6.30

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2112699

Name:
2-[1-(6-Amino-purin-9-yl)-2-oxo-ethoxy]-but-3-enal

Mol. Formula:
C11H11N5O3

M.W.:
261.24

Type:
Small molecule

AlogP:
-0.12

Polar Surface Area:
112.99

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2111890

Name:
2-[1-(6-Amino-purin-9-yl)-2-oxo-ethoxy]-but-3-enal

Mol. Formula:
C11H11N5O3

M.W.:
261.24

Type:
Small molecule

AlogP:
-0.12

Polar Surface Area:
112.99

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2021421

Name:
Phosphono borate-Phosphoric acid di-[5-(6-amino-2-chloro-purin-9-yl)-3,4-diShow More⌵

Mol. Formula:
C10H14BClN5Na4O12P3

M.W.:
627.39

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1256935

Name:
Phosphoric acid tri-[5-(6-amino-2-chloro-purin-9-yl)-3,4-dihydroxy-tetrahydShow More⌵

Mol. Formula:
C10H11ClN5Na4O13P3

M.W.:
629.56

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
-0.98

Polar Surface Area:
279.13

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA1242996

Name:
guanosine 5'-monophosphate (GMP)

Mol. Formula:
C10H14N5O8P

M.W.:
363.22

14 activity values

6 unique targets

Type:
Small molecule

AlogP:
-2.57

Polar Surface Area:
206.04

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA601711

Name:
Phosphono borate-Phosphoric acid di-[5-(6-amino-2-methyl sulfanyl-purin-9-yShow More⌵

Mol. Formula:
C11H17BN5Na4O12P3S

M.W.:
639.04

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

5'-dGMP

Name:
Deoxyguanosine 5'-monophosphate (dGMP)

Mol. Formula:
C10H14N5O7P

M.W.:
347.22

18 activity values

Type:
Small molecule

AlogP:
-1.13

Polar Surface Area:
186.07

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA364852

Name:
(5S,8R,10S,13R,16S,19R,21R,28R)-13-Benzyl-4,10,16-triisobutyl-3,7,9,15,19,2Show More⌵

Mol. Formula:
C45H67N5O11S

M.W.:
886.12

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
189.24

HBA:
12

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA366329

Name:
(3R,9S,12R,15S,18R,21S,24R,27S)-18-Benzyl-9,15,21-triisobutyl-10,12,16,22,2Show More⌵

Mol. Formula:
C46H69N5O11

M.W.:
868.08