Compounds

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4175246

Name:
Banksialactone D

Mol. Formula:
C14H18O5

M.W.:
266.29

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
64.99

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA4172920

Name:
Banksialactone G

Mol. Formula:
C22H24O9

M.W.:
432.43

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.56

Polar Surface Area:
142.75

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4171803

Name:
Banksialactone A

Mol. Formula:
C13H16O6

M.W.:
268.26

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
96.22

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4168443

Name:
Banksialactone H

Mol. Formula:
C23H26O9

M.W.:
446.45

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
142.75

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4166106

Name:
Dothideomynone A

Mol. Formula:
C12H14O6

M.W.:
254.24

Type:
Small molecule

AlogP:
0.36

Polar Surface Area:
107.22

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4165027

Name:
Banksialactone F

Mol. Formula:
C14H18O6S

M.W.:
314.36

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
99.05

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4164615

Name:
Banksialactone E

Mol. Formula:
C16H20O8S

M.W.:
372.40

Type:
Small molecule

AlogP:
0.85

Polar Surface Area:
133.52

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4161194

Name:
Banksialactone B

Mol. Formula:
C13H16O5

M.W.:
252.27

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
75.99

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA541923

Name:
2-phenyl-3-amino-thiazolo[3,2-a]pyridin-4-ium. bro
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Mol. Formula:
C13H11BrN2S

M.W.:
307.22

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
27.90

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA267535

Name:
1-Cyclohexyl-5-oxy-1H-pyrido[2,3-b]quinoxalin-2-yl
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Mol. Formula:
C17H18N4O

M.W.:
294.36

2 activity values

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
68.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA165854

Name:
5-Oxy-1-pyridin-4-ylmethyl-1H-pyrido[2,3-b]quinoxa
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Mol. Formula:
C17H13N5O

M.W.:
303.32

3 activity values

Type:
Small molecule

AlogP:
1.75

Polar Surface Area:
81.50

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA165853

Name:
2-(2-Imino-5-oxy-2H-pyrido[2,3-b]quinoxalin-1-yl)-
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Mol. Formula:
C13H12N4O2

M.W.:
256.26

Type:
Small molecule

AlogP:
0.29

Polar Surface Area:
88.84

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA349757

Name:
1-Ethyl-5-oxy-1H-pyrido[2,3-b]quinoxalin-2-ylidene
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Mol. Formula:
C13H12N4O

M.W.:
240.27

2 activity values

Type:
Small molecule

AlogP:
1.32

Polar Surface Area:
68.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA349983

Name:
1-(2-Ethoxy-ethyl)-5-oxy-1H-pyrido[2,3-b]quinoxali
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Mol. Formula:
C15H16N4O2

M.W.:
284.32

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
77.84

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA165770

Name:
1-Allyl-5-oxy-1H-pyrido[2,3-b]quinoxalin-2-ylidene
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Mol. Formula:
C14H12N4O

M.W.:
252.28

Type:
Small molecule

AlogP:
1.49

Polar Surface Area:
68.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA165708

Name:
5-Oxy-1-propyl-1H-pyrido[2,3-b]quinoxalin-2-yliden
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Mol. Formula:
C14H14N4O

M.W.:
254.29

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
68.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA349511

Name:
1-Benzyl-5-oxy-1H-pyrido[2,3-b]quinoxalin-2-yliden
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Mol. Formula:
C18H14N4O

M.W.:
302.34

Type:
Small molecule

AlogP:
2.35

Polar Surface Area:
68.61

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA165979

Name:
1-Methyl-1H-pyrido[2,3-b]quinoxalin-2-one

Mol. Formula:
C12H9N3O

M.W.:
211.22

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
47.78

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA351952

Name:
1-Methyl-5-oxy-1H-pyrido[2,3-b]quinoxalin-2-yliden
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Mol. Formula:
C12H10N4O

M.W.:
226.24

3 activity values