Compounds

Type:
Small molecule

AlogP:
0.35

Polar Surface Area:
72.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1094856

Name:
(2S(R),7R(S))-7-Hydroxybicyclo[2.2.1]heptan-2-yl n
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Mol. Formula:
C7H11NO4

M.W.:
173.17

Type:
Small molecule

AlogP:
0.35

Polar Surface Area:
72.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1096674

Name:
(1S(R),2S(R),5R(S),6R(S))-5-Bromo-9-oxabicyclo[4.2
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Mol. Formula:
C8H12BrNO4

M.W.:
266.09

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
61.60

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3104706

Name:
(2E,5E)-2,5-bis(4-(azidomethyl)benzylidene)cyclope
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Mol. Formula:
C21H18N6O

M.W.:
370.42

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.14

Polar Surface Area:
114.59

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3104705

Name:
(2E,5E)-2,5-bis(4-((4-phenyl-1H-1,2,3-triazol-1-yl
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Mol. Formula:
C37H30N6O

M.W.:
574.69

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
7.13

Polar Surface Area:
78.49

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3104703

Name:
(2E,6E)-2,6-bis((1H-pyrrol-2-yl)methylene)cyclohex
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Cas Number:
94386-22-8

Mol. Formula:
C16H16N2O

M.W.:
252.32

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
48.65

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3104702

Name:
(2E,5E)-2,5-bis((1H-pyrrol-2-yl)methylene)cyclopen
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Mol. Formula:
C15H14N2O

M.W.:
238.29

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
48.65

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3104700

Name:
(2E,5E)-2,5-bis(isoquinolin-5-ylmethylene)cyclopen
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Mol. Formula:
C25H18N2O

M.W.:
362.43

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
5.61

Polar Surface Area:
42.85

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3104698

Name:
2,5-bis(quinolin-4-ylmethylene)cyclopentanone

Mol. Formula:
C25H18N2O

M.W.:
362.43

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
5.61

Polar Surface Area:
42.85

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3104696

Name:
2,5-bis(4-methylbenzylidene)cyclopentanone

Cas Number:
106115-47-3

Mol. Formula:
C21H20O

M.W.:
288.39

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
17.07

HBA:
1

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1824793

Name:
N-p-Nitrobenzoyl-L-glutamic acid

Cas Number:
6758-40-3

Mol. Formula:
C12H12N2O7

M.W.:
296.24

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
146.84

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1824792

Name:
N-p-Nitrobenzyl-(R)-2-amino-1-butanol

Mol. Formula:
C11H16N2O3

M.W.:
224.26

Type:
Small molecule

AlogP:
1.46

Polar Surface Area:
75.40

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1824791

Name:
N-alpha-Boc-N-epsilon-2-chloro benzyloxycarbonyl-L
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Mol. Formula:
C25H30ClN3O8

M.W.:
535.98

Type:
Small molecule

AlogP:
5.14

Polar Surface Area:
146.10

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA556671

Name:
(1R(S),2R(S),3S(R),4S(R))-2,3-Dihydroxycyclo-hexan
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Mol. Formula:
C6H10N2O8

M.W.:
238.15

Type:
Small molecule

AlogP:
-1.34

Polar Surface Area:
145.20

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA556256

Name:
trans-(1S(R),2S(R))-2-Hydroxycyclooctyl nitrate

Mol. Formula:
C8H15NO4

M.W.:
189.21

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
72.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA563619

Name:
trans-(R(S))-2-Hydroxy-1-phenylethyl nitrate

Mol. Formula:
C8H9NO4

M.W.:
183.16

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
72.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA556791

Name:
9(R(S))-Hydroxy-1,2,3,4-tetrahydro-1,4-methano-nap
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Mol. Formula:
C11H11NO4

M.W.:
221.21

Type:
Small molecule

AlogP:
1.21

Polar Surface Area:
72.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA561220

Name:
(1S(R),3S(R),4S(R),6S(R))-4,6-Dihydroxycyclo-hexan
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Mol. Formula:
C6H10N2O8

M.W.:
238.15

Type:
Small molecule

AlogP:
-1.34

Polar Surface Area:
145.20

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA562358

Name:
trans-(1S(R),2S(R))-2-Hydroxycyclohexyl nitrate

Mol. Formula:
C6H11NO4

M.W.:
161.16

Type:
Small molecule

AlogP:
0.50

Polar Surface Area:
72.60

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA555721

Name:
trans-(1S(R),6S(R))-6-Hydroxycyclohex-3-enyl nitra
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Mol. Formula:
C6H9NO4

M.W.:
159.14