Compounds

RJR 2429 dihydrochloride

Name:
2-(pyridin-3-yl)quinuclidine dihydrochloride

Mol. Formula:
C12H18Cl2N2

M.W.:
261.20

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
16.13

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA3215819

Name:
8-methyl-3-(pyridin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene dihydrochloride

Mol. Formula:
C13H18Cl2N2

M.W.:
273.21

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
16.13

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA1783888

Name:
8-methyl-3-(pyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene bis(2,2,2-trifluorShow More⌵

Mol. Formula:
C14H16F3N3O2

M.W.:
315.30

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
29.02

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

ALA1783886

Name:
2-(pyrimidin-5-yl)quinuclidine bis(2,2,2-trifluoroacetate)

Mol. Formula:
C13H16F3N3O2

M.W.:
303.28

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
29.02

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA1783884

Name:
(S)-5-(2-(pyrrolidin-3-yl)vinyl)pyrimidine hemigalactarate

Mol. Formula:
C16H23N3O8

M.W.:
385.37

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
37.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA1783883

Name:
(S)-3-(2-(pyrrolidin-3-yl)vinyl)pyridine bis(2,2,2-trifluoroacetate)

Mol. Formula:
C13H15F3N2O2

M.W.:
288.27

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.74

DETAILS

ALA1783882

Name:
2-(pyrimidin-5-ylmethyl)quinuclidine bis(2,2,2-trifluoroacetate)

Mol. Formula:
C14H18F3N3O2

M.W.:
317.31

Type:
Small molecule

AlogP:
1.50

Polar Surface Area:
29.02

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA1783881

Name:
2-(pyridin-3-ylmethyl)quinuclidine bis(2,2,2-trifluoroacetate)

Mol. Formula:
C15H19F3N2O2

M.W.:
316.32

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
16.13

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.73

DETAILS

ALA1783880

Name:
N-methyl-4-(pyrimidin-5-yl)but-3-en-1-amine hemigalactarate

Mol. Formula:
C15H23N3O8

M.W.:
373.36

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
37.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1783879

Name:
N-methyl-4-(pyridin-3-yl)but-3-en-1-amine hemigalactarate

Mol. Formula:
C16H24N2O8

M.W.:
372.37

10 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1783878

Name:
(R)-5-(pyrrolidin-2-ylethynyl)pyrimidine hemigalactarate

Mol. Formula:
C16H21N3O8

M.W.:
383.36

11 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.58

Polar Surface Area:
37.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.58

DETAILS

ALA1782074

Name:
(R)-3-(pyrrolidin-2-ylethynyl)pyridine hemigalactarate

Mol. Formula:
C17H22N2O8

M.W.:
382.37

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
24.92

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.59

DETAILS