Compounds

Type:
Small molecule

AlogP:
-6.05

Polar Surface Area:
268.17

HBA:
14

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA1159506

Name:
Analogue Z

Mol. Formula:
C23H45N5O14

M.W.:
615.63

Type:
Small molecule

AlogP:
-8.86

Polar Surface Area:
347.32

HBA:
19

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA606552

Name:
Paromamine

Cas Number:
534-47-4

Mol. Formula:
C12H25N3O7

M.W.:
323.35

21 activity values

8 unique targets

Type:
Small molecule

AlogP:
-5.08

Polar Surface Area:
197.67

HBA:
10

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA606551

Name:
Analogue Y

Mol. Formula:
C23H44N4O15

M.W.:
616.62

Type:
Small molecule

AlogP:
-8.83

Polar Surface Area:
341.53

HBA:
19

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA606550

Name:
Analogue X

Mol. Formula:
C22H46N6O9

M.W.:
538.64

Type:
Small molecule

AlogP:
-6.07

Polar Surface Area:
280.20

HBA:
15

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA605012

Name:
Butirosin B

Mol. Formula:
C21H41N5O12

M.W.:
555.58

Type:
Small molecule

AlogP:
-7.79

Polar Surface Area:
311.71

HBA:
16

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA493287

Name:
(2S,5R)-3-Amino-6-hydroxymethyl-tetrahydro-pyran-2
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Cas Number:
3416-24-8

Mol. Formula:
C6H13NO5

M.W.:
179.17

142 activity values

47 unique targets

Type:
Small molecule

AlogP:
-3.25

Polar Surface Area:
116.17

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA474967

Name:
(2R,3S,4R,5R,6S)-5-amino-6-((1R,2R,3S,4R,6S)-4,6-d
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Mol. Formula:
C17H34N4O10

M.W.:
454.48

35 activity values

11 unique targets

Type:
Small molecule

AlogP:
-6.65

Polar Surface Area:
262.38

HBA:
14

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA215226

Name:
genetecin

Cas Number:
49863-47-0

Mol. Formula:
C20H40N4O10

M.W.:
496.56

48 activity values

17 unique targets

Type:
Small molecule

AlogP:
-5.61

Polar Surface Area:
248.39

HBA:
14

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA384124

Name:
gentamicin C

Mol. Formula:
C19H39N5O7

M.W.:
449.55

Type:
Small molecule

AlogP:
-3.98

Polar Surface Area:
213.72

HBA:
12

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA371080

Name:
(1R,3S,6R)-4,6-Diamino-2-[2-(3-amino-propylamino)-
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Mol. Formula:
C19H34N4O4

M.W.:
382.51

Type:
Small molecule

AlogP:
-0.68

Polar Surface Area:
138.01

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA445402

Name:
(2R,3R,6S)-3,5-Diamino-2-[2-(3-amino-propylamino)-
Show More⌵

Mol. Formula:
C19H34N4O4

M.W.:
382.51

Type:
Small molecule

AlogP:
-0.68

Polar Surface Area:
138.01

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA198549

Name:
(1R,3S,6R)-4,6-Diamino-3-(4-methoxy-benzyloxy)-cyc
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Mol. Formula:
C14H22N2O4

M.W.:
282.34

Type:
Small molecule

AlogP:
-0.64

Polar Surface Area:
110.96

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA371237

Name:
2-[(2R,3R,6S)-3,5-Diamino-2-hydroxy-6-(7-trifluoro
Show More⌵

Mol. Formula:
C24H34F3N5O4S

M.W.:
545.63

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
135.96

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA436502

Name:
2-[(1R,3S,6R)-4,6-Diamino-2-hydroxy-3-(7-trifluoro
Show More⌵

Mol. Formula:
C24H34F3N5O4S

M.W.:
545.63

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
135.96

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA371500

Name:
(1R,3S,6R)-4,6-Diamino-2-[2-(3-amino-propylamino)-
Show More⌵

Mol. Formula:
C22H32F3N5O3S

M.W.:
503.59

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
141.67

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA412096

Name:
(2R,3R,6S)-3,5-Diamino-2-[2-(3-amino-propylamino)-
Show More⌵

Mol. Formula:
C22H32F3N5O3S

M.W.:
503.59

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
141.67

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA197808

Name:
(1R,3S,6R)-4,6-Diamino-3-(7-trifluoromethyl-quinol
Show More⌵

Mol. Formula:
C17H20F3N3O3S

M.W.:
403.43

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
114.62

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA351603

Name:
1-(2,4-Bis-trifluoromethyl-benzyl)-5,6-dichloro-2-
Show More⌵

Mol. Formula:
C21H17Cl2F6N3

M.W.:
496.28

Type:
Small molecule

AlogP:
6.90

Polar Surface Area:
29.85

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA163487

Name:
5,6-Dichloro-1-pentafluorophenylmethyl-2-piperidin
Show More⌵

Mol. Formula:
C19H14Cl2F5N3

M.W.:
450.24