Compounds

Type:
---

AlogP:
2.33

Polar Surface Area:
89.33

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

6RK73

Name:
(S)-1-cyano-N-(5-morpholinothiazol-2-yl)pyrrolidine-3-carboxamide

Mol. Formula:
C13H17N5O2S

M.W.:
307.38

Type:
---

AlogP:
0.72

Polar Surface Area:
81.49

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5193433

Name:
(S)-1-Cyano-N-(5-(2-(pyridin-4-yl)acetyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]Show More⌵

Mol. Formula:
C19H20N6O2S

M.W.:
396.48

Type:
---

AlogP:
1.41

Polar Surface Area:
102.22

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5192316

Name:
(S)-1-cyano-N-(5-(4-ethynylphenyl)thiazol-2-yl)pyrrolidine-3-carboxamide

Mol. Formula:
C17H14N4OS

M.W.:
322.39

25 activity values

11 unique targets

Type:
---

AlogP:
2.53

Polar Surface Area:
69.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5191704

Name:
1-cyano-N-(5-morpholinothiazol-2-yl)pyrrolidine-3-carboxamide

Mol. Formula:
C13H17N5O2S

M.W.:
307.38

Type:
---

AlogP:
0.72

Polar Surface Area:
81.49

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA5188645

Name:
(3S)-1-Cyano-N-(5-((2R)-1-methyl-5-oxo-2-(pyridin-3-yl)-pyrrolidine-3-carboShow More⌵

Mol. Formula:
C23H25N7O3S

M.W.:
479.57

Type:
---

AlogP:
1.38

Polar Surface Area:
122.53

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5185124

Name:
2-(4-(1-(but-3-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)-1H-indole-1-caShow More⌵

Mol. Formula:
C22H18F3N5O

M.W.:
425.41

Type:
---

AlogP:
4.13

Polar Surface Area:
66.85

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5175498

Name:
2-(4-(5-(trifluoromethyl)-1H-pyrazol-4-yl)-1H-indole-1-carbonyl)pyrrolidineShow More⌵

Mol. Formula:
C18H14F3N5O

M.W.:
373.34

Type:
---

AlogP:
3.64

Polar Surface Area:
77.71

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5169766

Name:
(S)-1-cyano-N-(5-phenylthiazol-2-yl)pyrrolidine-3-carboxamide

Mol. Formula:
C15H14N4OS

M.W.:
298.37

19 activity values

10 unique targets

Type:
---

AlogP:
2.55

Polar Surface Area:
69.02

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4802053

Name:
JYQ88

Mol. Formula:
C14H16N8O2S

M.W.:
360.40

89 activity values

58 unique targets

Type:
Unknown

AlogP:
1.08

Polar Surface Area:
138.09

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1241766

Name:
5-(4-butylphenyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol

Mol. Formula:
C21H25N3S

M.W.:
351.52

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
30.71

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1241765

Name:
3-(acetoxyimino)-1-(3,4-dichlorobenzyl)-5-iodoindolin-2-one

Mol. Formula:
C17H11Cl2IN2O3

M.W.:
489.10

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
58.97

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1241673

Name:
3-(acetoxyimino)-5-bromo-1-(2,5-dichlorobenzyl)indolin-2-one

Mol. Formula:
C17H11BrCl2N2O3

M.W.:
442.10

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
58.97

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1241672

Name:
3-(acetoxyimino)-5-bromo-1-(3,4-dichlorobenzyl)indolin-2-one

Mol. Formula:
C17H11BrCl2N2O3

M.W.:
442.10

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
58.97

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

TCID

Name:
4,5,6,7-tetrachloro-1H-indene-1,3(2H)-dione

Mol. Formula:
C9H2Cl4O2

M.W.:
283.93

14 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
34.14

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

3-amino-2-benzoyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-5-carboxylic acid

Name:
3-amino-2-benzoyl-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid

Mol. Formula:
C15H10N2O4S

M.W.:
314.32

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
113.25

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA553923

Name:
3-amino-2-(4-methylbenzoyl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carboxShow More⌵

Mol. Formula:
C16H13ClN2O4S

M.W.:
364.81

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
113.25

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA541136

Name:
3-amino-2-benzoyl-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid Show More⌵

Mol. Formula:
C15H11ClN2O4S

M.W.:
350.78

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
113.25

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA540118

Name:
2-acetyl-3-amino-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid hShow More⌵

Mol. Formula:
C10H9ClN2O4S

M.W.:
288.71

Type:
Small molecule

AlogP:
1.07

Polar Surface Area:
113.25

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA540117

Name:
2-(2-naphthoyl)-3-amino-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carboxylicShow More⌵

Mol. Formula:
C19H13ClN2O4S

M.W.:
400.84