Compounds

ALA5271333

Name:
(2S,5S,8S,17S)-N-[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(hydrShow More⌵

Mol. Formula:
C34H53N9O12

M.W.:
779.85

Type:
---

AlogP:
-6.27

Polar Surface Area:
344.94

HBA:
13

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA5270749

Name:
6-amino-9-benzyl-2-pentyl-7,9-dihydro-8H-purin-8-one

Mol. Formula:
C17H21N5O

M.W.:
311.39

Type:
---

AlogP:
2.48

Polar Surface Area:
89.59

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5268408

Name:
(2S,3S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxy-ethyl]-1,2,4-oxadiazoShow More⌵

Mol. Formula:
C12H20N6O7

M.W.:
360.33

Type:
---

AlogP:
-2.89

Polar Surface Area:
226.92

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA5281548

Name:
Peniandranoid E

Mol. Formula:
C44H58O12

M.W.:
778.94

Type:
---

AlogP:
5.54

Polar Surface Area:
176.64

HBA:
12

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA5280876

Name:
(2S,3S)-2-[[(1S)-3-amino-1-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-ylShow More⌵

Mol. Formula:
C15H27N7O6

M.W.:
401.42

Type:
---

AlogP:
-1.75

Polar Surface Area:
232.71

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA5279809

Name:
Peniandranoid B

Mol. Formula:
C38H50O10

M.W.:
666.81

Type:
---

AlogP:
5.20

Polar Surface Area:
164.50

HBA:
10

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5278932

Name:
2-[(5S,10S,14S)-14-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3,6,9,12,15-pentShow More⌵

Mol. Formula:
C18H31N7O10

M.W.:
505.49

Type:
---

AlogP:
-5.93

Polar Surface Area:
259.54

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA5278189

Name:
Isopenicin B

Mol. Formula:
C44H58O11

M.W.:
762.94

Type:
---

AlogP:
6.57

Polar Surface Area:
156.41

HBA:
11

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA5276159

Name:
Peniandranoid C

Mol. Formula:
C38H44O11S

M.W.:
708.83

Type:
---

AlogP:
4.80

Polar Surface Area:
164.25

HBA:
12

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA5286138

Name:
Isopenicin A

Mol. Formula:
C44H58O11

M.W.:
762.94

Type:
---

AlogP:
6.57

Polar Surface Area:
156.41

HBA:
11

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA5289661

Name:
Peniandranoid D

Mol. Formula:
C38H48O11

M.W.:
680.79

Type:
---

AlogP:
5.57

Polar Surface Area:
170.57

HBA:
11

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA5288257

Name:
(2S,5S,8S,17S)-N-[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(hydrShow More⌵

Mol. Formula:
C33H51N9O12

M.W.:
765.82

Type:
---

AlogP:
-6.61

Polar Surface Area:
353.73

HBA:
13

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA5287708

Name:
(2S,3S)-2-[[(1S)-3-amino-1-[3-(1-aminocyclohexyl)-1,2,4-oxadiazol-5-yl]-3-oShow More⌵

Mol. Formula:
C16H26N6O6

M.W.:
398.42

Type:
---

AlogP:
-0.76

Polar Surface Area:
206.69

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA5287411

Name:
(2S,3S)-2-[[(1S)-1-[3-[(1R)-1-amino-2-hydroxy-ethyl]-1,2,4-oxadiazol-5-yl]-Show More⌵

Mol. Formula:
C16H28N6O7

M.W.:
416.44

Type:
---

AlogP:
-1.46

Polar Surface Area:
212.93

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA5209170

Name:
(S)-2-(3-((S)-4-amino-1-(5-((1S,2R)-1-amino-2-hydroxypropyl)-1,3,4-oxadiazoShow More⌵

Mol. Formula:
C13H22N6O7

M.W.:
374.35

1 activity values

1 unique targets

Type:
---

AlogP:
-2.50

Polar Surface Area:
226.92

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA5203843

Name:
(9S,13R,18S)-9-((S)-1-hydroxyethyl)-18-(hydroxymethyl)-8,11,14,17,20-pentaoShow More⌵

Mol. Formula:
C18H31N7O10

M.W.:
505.49

1 activity values

1 unique targets

Type:
---

AlogP:
-5.93

Polar Surface Area:
259.54

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5200804

Name:
(2S,3R,4S)-methyl 4-(2-(3-((S)-1-methoxy-2-(methylamino)-2-oxoethyl)-1H-indShow More⌵

Mol. Formula:
C29H36N2O12

M.W.:
604.61

9 activity values

6 unique targets

Type:
---

AlogP:
-0.18

Polar Surface Area:
206.10

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5177999

Name:
(2S,3R,4S)-methyl 4-(2-(3-(2-(methylamino)-2-oxoethyl)-1H-indol-2-yl)-2-oxoShow More⌵

Mol. Formula:
C28H34N2O11

M.W.:
574.58

5 activity values

2 unique targets

Type:
---

AlogP:
-0.32

Polar Surface Area:
196.87

HBA:
11

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA5173541

Name:
(9S,13R,18S)-18-((S)-1-hydroxyethyl)-9-(hydroxymethyl)-8,11,14,17,20-pentaoShow More⌵

Mol. Formula:
C18H31N7O10

M.W.:
505.49

1 activity values

1 unique targets

Type:
---

AlogP:
-5.93

Polar Surface Area:
259.54

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5093965

Name:
8-((2,4-Difluorophenyl)amino)-5-oxo-N-phenyl-10,11-dihydro-5H-dibenzo[a,d][Show More⌵

Mol. Formula:
C28H20F2N2O2

M.W.:
454.48

11 activity values

4 unique targets

Type:
Unknown

AlogP:
6.29

Polar Surface Area:
58.20

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS