Compounds

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
55.97

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3828292

Name:
7-(Benzofuran-2-yl)tetrazolo[1,5-a]pyrimidine

Mol. Formula:
C12H7N5O

M.W.:
237.22

Type:
Small molecule

AlogP:
1.93

Polar Surface Area:
69.11

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3827977

Name:
3-(Tetrazolo[1,5-a]pyrimidin-7-yl)-2H-chromen-2-one

Mol. Formula:
C13H7N5O2

M.W.:
265.23

Type:
Small molecule

AlogP:
1.29

Polar Surface Area:
86.18

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3827530

Name:
7-(Pyridin-2-yl)tetrazolo[1,5-a]pyrimidine

Mol. Formula:
C9H6N6

M.W.:
198.19

Type:
Small molecule

AlogP:
0.58

Polar Surface Area:
68.86

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3828143

Name:
7-(4-Bromophenyl)tetrazolo[1,5-a]pyrimidine

Mol. Formula:
C10H6BrN5

M.W.:
276.10

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
55.97

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3827417

Name:
7-(4-Methoxyphenyl)tetrazolo[1,5-a]pyrimidine

Mol. Formula:
C11H9N5O

M.W.:
227.23

4 activity values

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
65.20

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3828529

Name:
2-(Tetrazolo[1,5-a]pyrimidin-7-yl)phenol

Mol. Formula:
C10H7N5O

M.W.:
213.20

Type:
Small molecule

AlogP:
0.89

Polar Surface Area:
76.20

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3827315

Name:
7-(4-Nitrophenyl)tetrazolo[1,5-a]pyrimidine

Mol. Formula:
C10H6N6O2

M.W.:
242.20

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
99.11

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3618497

Name:
2-(6-(2,6-difluoro-4,5-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloShow More⌵

Mol. Formula:
C18H30F2O15

M.W.:
524.42

Type:
Small molecule

AlogP:
-6.30

Polar Surface Area:
248.45

HBA:
15

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3618496

Name:
2-(2,6-difluoro-4,5-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)Show More⌵

Mol. Formula:
C12H20F2O10

M.W.:
362.28

Type:
Small molecule

AlogP:
-4.12

Polar Surface Area:
169.30

HBA:
10

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3618495

Name:
Montbretin C

Mol. Formula:
C55H68O32

M.W.:
1241.12

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3618494

Name:
Montbretin B

Mol. Formula:
C54H66O31

M.W.:
1211.09

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3618493

Name:
Montbretin A

Mol. Formula:
C54H66O32

M.W.:
1227.09

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3618491

Name:
6-((5-(5-(4-(3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-(hydroxyShow More⌵

Mol. Formula:
C37H63NO28

M.W.:
969.89

Type:
Small molecule

AlogP:
-12.92

Polar Surface Area:
479.47

HBA:
29

HBD:
20

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3618489

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

Mol. Formula:
C56H94N2O40

M.W.:
1435.34

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3618488

Name:
5-(5-(5-(4-(3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-(hydroxymShow More⌵

Mol. Formula:
C37H63NO28

M.W.:
969.89

Type:
Small molecule

AlogP:
-12.92

Polar Surface Area:
479.47

HBA:
29

HBD:
20

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3618487

Name:
(2S,3R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-5-((3R,4R,5R,6S)-4-((2S,3R,4R,5S,6R)-3Show More⌵

Mol. Formula:
C31H53NO23

M.W.:
807.75

Type:
Small molecule

AlogP:
-10.54

Polar Surface Area:
400.32

HBA:
24

HBD:
17

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3616595

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

Mol. Formula:
C94H156N4O64

M.W.:
2366.25

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3616594

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

Mol. Formula:
C75H125N3O52

M.W.:
1900.79

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1761814

Name:
(2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6R)-6-((2R,3S,4R,5R,6R)-6-((2R,3S,4R,5R,6RShow More⌵

Mol. Formula:
C36H55NO28

M.W.:
949.82

2 activity values