Compounds

2 unique targets

Type:
Unknown

AlogP:
3.14

Polar Surface Area:
60.91

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4577690

Name:
4-amino-5-chloro-1-phenylpyrimidin-2(1H)-one

Mol. Formula:
C10H8ClN3O

M.W.:
221.65

3 activity values

3 unique targets

Type:
Unknown

AlogP:
1.47

Polar Surface Area:
60.91

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4860506

Name:
(S)-2-hydroxy-4-methylenepentanedioic acid

Mol. Formula:
C6H8O5

M.W.:
160.12

Type:
Unknown

AlogP:
-0.54

Polar Surface Area:
94.83

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4859276

Name:
2-hydroxy-4-methylene-2-(trifluoromethyl)pentanedi
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Mol. Formula:
C7H7F3O5

M.W.:
228.12

Type:
Unknown

AlogP:
0.40

Polar Surface Area:
94.83

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4847806

Name:
4-oxopent-2-enedioic acid

Cas Number:
6004-32-6

Mol. Formula:
C5H4O5

M.W.:
144.08

Type:
Unknown

AlogP:
-0.72

Polar Surface Area:
91.67

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4855677

Name:
2-hydroxy-2-methyl-4-methylenepentanedioic acid

Mol. Formula:
C7H10O5

M.W.:
174.15

Type:
Unknown

AlogP:
-0.15

Polar Surface Area:
94.83

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4872110

Name:
(R)-2-hydroxy-4-methylenepentanedioic acid

Mol. Formula:
C6H8O5

M.W.:
160.12

Type:
Unknown

AlogP:
-0.54

Polar Surface Area:
94.83

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4870693

Name:
2-hydroxypentanedioic acid

Cas Number:
2889-31-8

Mol. Formula:
C5H8O5

M.W.:
148.11

Type:
Unknown

AlogP:
-0.70

Polar Surface Area:
94.83

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4545300

Name:
4-amino-1-phenylpyrimidin-2(1H)-one

Cas Number:
28461-44-1

Mol. Formula:
C10H9N3O

M.W.:
187.20

2 unique targets

Type:
Unknown

AlogP:
0.81

Polar Surface Area:
60.91

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4851104

Name:
2-hydroxy-4-methylenepentanedioic acid

Mol. Formula:
C6H8O5

M.W.:
160.12

6 activity values

3 unique targets

Type:
Unknown

AlogP:
-0.54

Polar Surface Area:
94.83

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5207325

Name:
Ethyl 8-fluoro-3-iodoquinoline-5-sulfonate

Mol. Formula:
C11H9FINO3S

M.W.:
381.17

Type:
---

AlogP:
2.70

Polar Surface Area:
56.26

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5205660

Name:
8-fluoro-3-iodoquinoline-5-sulfonic acid

Mol. Formula:
C9H5FINO3S

M.W.:
353.11

Type:
---

AlogP:
2.23

Polar Surface Area:
67.26

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5205573

Name:
3-aminophenyl 8-fluoro-3-iodoquinoline-5-sulfonate

Mol. Formula:
C15H10FIN2O3S

M.W.:
444.23

Type:
---

AlogP:
3.33

Polar Surface Area:
82.28

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA5203367

Name:
8-fluoro-3-iodo-N-phenethylquinoline-5-sulfonamide

Mol. Formula:
C17H14FIN2O2S

M.W.:
456.28

Type:
---

AlogP:
3.50

Polar Surface Area:
59.06

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5199439

Name:
8-fluoro-3-iodoquinoline-5-sulfonamide

Cas Number:
1334148-52-5

Mol. Formula:
C9H6FIN2O2S

M.W.:
352.13

Type:
---

AlogP:
1.63

Polar Surface Area:
73.05

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA5198851

Name:
8-Fluoro-3-iodo-5-(pyrrolidin-1-ylsulfonyl)quinoli
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Mol. Formula:
C13H12FIN2O2S

M.W.:
406.22

Type:
---

AlogP:
2.76

Polar Surface Area:
50.27

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5198202

Name:
Methyl 8-fluoro-3-iodoquinoline-5-sulfonate

Mol. Formula:
C10H7FINO3S

M.W.:
367.14

Type:
---

AlogP:
2.31

Polar Surface Area:
56.26

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5196825

Name:
Pentyl 8-fluoro-3-iodoquinoline-5-sulfonate

Mol. Formula:
C14H15FINO3S

M.W.:
423.25

Type:
---

AlogP:
3.87

Polar Surface Area:
56.26

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5195222

Name:
N-benzyl-8-fluoro-3-iodoquinoline-5-sulfonamide

Mol. Formula:
C16H12FIN2O2S

M.W.:
442.25

Type:
---

AlogP:
3.46

Polar Surface Area:
59.06

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5194069

Name:
Isopropyl 8-fluoro-3-iodoquinoline-5-sulfonate

Mol. Formula:
C12H11FINO3S

M.W.:
395.19