Compounds

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
143.76

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3087998

Name:
5-amino-2-(4-nitrophenylamino)benzenesulfonic acid

Cas Number:
118-87-6

Mol. Formula:
C12H11N3O5S

M.W.:
309.30

Type:
Small molecule

AlogP:
2.17

Polar Surface Area:
135.56

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3087997

Name:
sodium 4-aminonaphthalene-2-sulfonate

Mol. Formula:
C10H8NNaO3S

M.W.:
245.24

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
80.39

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3087996

Name:
4-hydroxy-6-ureidonaphthalene-2-sulfonic acid

Mol. Formula:
C11H10N2O5S

M.W.:
282.28

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
129.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3087995

Name:
6-amino-4-hydroxynaphthalene-2-sulfonic acid

Cas Number:
90-51-7

Mol. Formula:
C10H9NO4S

M.W.:
239.25

Type:
Small molecule

AlogP:
1.37

Polar Surface Area:
100.62

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1206406

Name:
1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-
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Cas Number:
116-81-4

Mol. Formula:
C14H8BrNO5S

M.W.:
382.19

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
114.53

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA476343

Name:
(R)-2-(((2R,3R,4R)-3,4-dihydroxy-1-methyl-5-oxopyr
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Mol. Formula:
C21H23BrN2O5

M.W.:
463.33

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
99.10

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA145139

Name:
4-{2-[2-(2-Ethoxy-ethoxy)-ethoxy]-ethoxycarbonyl}-
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Mol. Formula:
C13H26ClNO6

M.W.:
327.81

Type:
Small molecule

AlogP:
-0.09

Polar Surface Area:
97.08

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA141492

Name:
4-(2-Ethoxy-ethoxycarbonyl)-2-oxo-butyl-ammonium c
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Mol. Formula:
C9H18ClNO4

M.W.:
239.70

Type:
Small molecule

AlogP:
-0.13

Polar Surface Area:
78.62

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA141657

Name:
4-[2-(2-Ethoxy-ethoxy)-ethoxycarbonyl]-2-oxo-butyl
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Mol. Formula:
C11H22ClNO5

M.W.:
283.75

Type:
Small molecule

AlogP:
-0.11

Polar Surface Area:
87.85

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA142977

Name:
4-(2-Methoxy-ethoxycarbonyl)-2-oxo-butyl-ammonium
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Cas Number:
321837-75-6

Mol. Formula:
C8H16ClNO4

M.W.:
225.67