Compounds

Type:
Small molecule

AlogP:
5.70

Polar Surface Area:
76.59

HBA:
3

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA2448019

Name:
N-[4-(5-Chloro-1H-indol-3-yl)-thiazol-2-yl]-guanid
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Mol. Formula:
C12H11Cl2N5S

M.W.:
328.23

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
90.58

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2448018

Name:
N-[4-(5-Chloro-2-methyl-1H-indol-3-yl)-5-methyl-th
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Mol. Formula:
C14H16Cl3N5S

M.W.:
392.74

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
93.08

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA2448017

Name:
N-Benzyl-N'-[4-(5-chloro-1H-indol-3-yl)-thiazol-2-
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Mol. Formula:
C19H17Cl2N5S

M.W.:
418.35

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
76.59

HBA:
3

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA1744212

Name:
N-[4-(5-Dimethylaminomethyl-1H-pyrrol-3-yl)-thiazo
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Mol. Formula:
C15H20N6O4S

M.W.:
380.43

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
96.32

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1744211

Name:
N-[4-(1H-Pyrrol-2-yl)-thiazol-2-yl]-guanidine: (ma
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Mol. Formula:
C12H13N5O4S

M.W.:
323.33

Type:
Small molecule

AlogP:
1.44

Polar Surface Area:
90.58

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1744210

Name:
N-Benzyl-N'-[4-(1H-pyrrol-2-yl)-thiazol-2-yl]-guan
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Mol. Formula:
C19H19N5O4S

M.W.:
413.46

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
76.59

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1744209

Name:
N-[4-(5-Methyl-1H-pyrrol-2-yl)-thiazol-2-yl]-guani
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Mol. Formula:
C13H15N5O4S

M.W.:
337.36

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
93.08

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1744208

Name:
N-[4-(1H-Pyrrol-3-yl)-thiazol-2-yl]-guanidine: (ma
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Mol. Formula:
C12H13N5O4S

M.W.:
323.33

Type:
Small molecule

AlogP:
1.44

Polar Surface Area:
90.58

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1744206

Name:
N-[4-(5-Formyl-1H-pyrrol-3-yl)-thiazol-2-yl]-guani
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Mol. Formula:
C13H13N5O5S

M.W.:
351.34

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
107.65

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1744205

Name:
N-[4-(5-Piperidin-1-ylmethyl-1H-pyrrol-3-yl)-thiaz
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Mol. Formula:
C18H24N6O4S

M.W.:
420.50

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
93.82

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1744204

Name:
5-(2-Guanidino-thiazol-4-yl)-2-methyl-1H-pyrrole-3
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Mol. Formula:
C16H20N6O5S

M.W.:
408.44

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
113.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1744203

Name:
N-[4-(1,5-Dimethyl-1H-pyrrol-3-yl)-thiazol-2-yl]-g
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Mol. Formula:
C14H17N5O4S

M.W.:
351.39

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
82.22

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1744202

Name:
N-[4-(5-Formyl-1-methyl-1H-pyrrol-3-yl)-thiazol-2-
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Mol. Formula:
C14H15N5O5S

M.W.:
365.37

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
99.29

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1744201

Name:
N-[4-(4-Dimethylaminomethyl-5-methyl-1H-pyrrol-2-y
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Mol. Formula:
C16H22N6O4S

M.W.:
394.46

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
96.32

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1744200

Name:
N-[4-(2-Methyl-1H-pyrrol-3-yl)-thiazol-2-yl]-guani
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Mol. Formula:
C13H15N5O4S

M.W.:
337.36

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
93.08

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1744199

Name:
N-[4-(1,5-Dimethyl-1H-pyrrol-2-yl)-thiazol-2-yl]-g
Show More⌵

Mol. Formula:
C14H17N5O4S

M.W.:
351.39

Type:
Small molecule

AlogP:
1.36

Polar Surface Area:
82.22

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1744198

Name:
N-Benzyl-N'-[4-(2-methyl-1H-pyrrol-3-yl)-thiazol-2
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Mol. Formula:
C20H21N5O4S

M.W.:
427.49

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
76.59

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1744197

Name:
N-Benzyl-N'-[4-(5-methyl-1H-pyrrol-3-yl)-thiazol-2
Show More⌵

Mol. Formula:
C20H21N5O4S

M.W.:
427.49

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
76.59

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1744196

Name:
N-[2-(1H-Indol-3-yl)-ethyl]-guanidine: (maleate)

Mol. Formula:
C15H18N4O4

M.W.:
318.33