Compounds

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
84.86

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA3299114

Name:
(E)-2-(3-(Benzo[d][1,3]dioxol-5-yl)acrylamido)cyclohex-1-enecarboxylic acid

Mol. Formula:
C17H17NO5

M.W.:
315.33

5 activity values

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
84.86

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3299014

Name:
(E)-2-(3-(5,6,7-trimethoxyquinolin-2-yl)acrylamido)cyclohex-1-enecarboxylicShow More⌵

Mol. Formula:
C22H24N2O6

M.W.:
412.44

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
106.98

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3299010

Name:
(E)-2-(3-(quinolin-8-yl)acrylamido)cyclohex-1-enecarboxylic acid

Mol. Formula:
C19H18N2O3

M.W.:
322.36

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
79.29

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA3297876

Name:
2-(3-(Benzo[d][1,3]dioxol-5-yl)propanamido)cyclohex-1-enecarboxylic acid

Mol. Formula:
C17H19NO5

M.W.:
317.34

4 activity values

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
84.86

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3297801

Name:
2-(3-(Quinolin-8-yl)propanamido)cyclohex-1-enecarboxylic acid

Mol. Formula:
C19H20N2O3

M.W.:
324.38

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
79.29

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3297800

Name:
(E)-2-(3-(3-bromo-4,5-dimethoxyphenyl)acrylamido)cyclohex-1-enecarboxylic aShow More⌵

Mol. Formula:
C18H20BrNO5

M.W.:
410.26

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
84.86

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3297798

Name:
(E)-2-(3-(6-chlorobenzo[d][1,3]dioxol-5-yl)acrylamido)cyclohex-1-enecarboxyShow More⌵

Mol. Formula:
C17H16ClNO5

M.W.:
349.77

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
84.86

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA557298

Name:
5-Diphenethylamino-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C20H21N3O2

M.W.:
335.41

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
69.22

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA553435

Name:
5-Benzylamino-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C11H11N3O2

M.W.:
217.23

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
78.01

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA550153

Name:
5-(Furan-2-ylmethyl-thiophen-3-ylmethyl-amino)-1H-pyrazole-3-carboxylic aciShow More⌵

Mol. Formula:
C14H13N3O3S

M.W.:
303.34

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
82.36

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA564914

Name:
5-(Benzyl-thiophen-3-ylmethyl-amino)-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C16H15N3O2S

M.W.:
313.38

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
69.22

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA553912

Name:
5-Dihexylamino-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C16H29N3O2

M.W.:
295.43

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
69.22

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA564064

Name:
5-[Bis-(3-fluoro-benzyl)-amino]-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C18H15F2N3O2

M.W.:
343.33

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
69.22

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA562933

Name:
5-[Bis-(3-methyl-butyl)-amino]-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C14H25N3O2

M.W.:
267.37

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
69.22

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA552463

Name:
5-(Bis-cyclohexylmethyl-amino)-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C18H29N3O2

M.W.:
319.45

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
69.22

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA559204

Name:
5-(Thiophen-2-ylmethyl-thiophen-3-ylmethyl-amino)-1H-pyrazole-3-carboxylic Show More⌵

Mol. Formula:
C14H13N3O2S2

M.W.:
319.41

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
69.22

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA562675

Name:
5-(Bis-thiophen-2-ylmethyl-amino)-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C14H13N3O2S2

M.W.:
319.41

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
69.22

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

3-[bis(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid

Name:
5-(Bis-thiophen-3-ylmethyl-amino)-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C14H13N3O2S2

M.W.:
319.41

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
69.22

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA561920

Name:
5-Dibenzylamino-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C18H17N3O2

M.W.:
307.35