Compounds

Type:
Small molecule

AlogP:
-3.44

Polar Surface Area:
110.02

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3359683

Name:
D-galactonoamidine

Mol. Formula:
C6H12N2O4

M.W.:
176.17

13 activity values

Type:
Small molecule

AlogP:
-2.99

Polar Surface Area:
116.80

HBA:
5

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3359682

Name:
N-cycloheptylmethyl-D-galactonoamidine

Mol. Formula:
C14H26N2O4

M.W.:
286.37

Type:
Small molecule

AlogP:
-0.60

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3359681

Name:
Ncyclohexylmethyl-D-galactonoamidine

Mol. Formula:
C13H24N2O4

M.W.:
272.35

Type:
Small molecule

AlogP:
-0.99

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3359680

Name:
N-cyclopropylmethyl-D-galactonoamidine

Mol. Formula:
C10H18N2O4

M.W.:
230.26

Type:
Small molecule

AlogP:
-2.16

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3359679

Name:
N-cyclohexyl-D-galactonoamidine

Mol. Formula:
C12H22N2O4

M.W.:
258.32

Type:
Small molecule

AlogP:
-1.24

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3359678

Name:
N-cyclopropyl-D-galactonoamidine

Mol. Formula:
C9H16N2O4

M.W.:
216.24

Type:
Small molecule

AlogP:
-2.41

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3359677

Name:
N-3-phenylpropyl-D-galactonoamidine

Mol. Formula:
C15H22N2O4

M.W.:
294.35

Type:
Small molecule

AlogP:
-0.94

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3359676

Name:
N-2-ethylhexyl-D-galactonoamidine

Mol. Formula:
C13H26N2O4

M.W.:
274.36

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.60

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3359675

Name:
N-n-dodecyl-D-galactonoamidine

Mol. Formula:
C18H36N2O4

M.W.:
344.50

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3359674

Name:
N-n-heptyl-D-galactonoamidine

Mol. Formula:
C13H26N2O4

M.W.:
274.36

Type:
Small molecule

AlogP:
-0.60

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3359673

Name:
N-propyl-D-galactonoamidine

Mol. Formula:
C9H18N2O4

M.W.:
218.25

Type:
Small molecule

AlogP:
-2.16

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3359672

Name:
4-methyl-N-benzyl-D-galactonoamidine

Mol. Formula:
C14H20N2O4

M.W.:
280.32

15 activity values

4 unique targets

Type:
Small molecule

AlogP:
-1.06

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3359671

Name:
3-methyl-Nbenzyl-D-galactonoamidine

Mol. Formula:
C14H20N2O4

M.W.:
280.32

Type:
Small molecule

AlogP:
-1.06

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3359670

Name:
2-methyl-N-benzyl-D-galactonoamidine

Mol. Formula:
C14H20N2O4

M.W.:
280.32

Type:
Small molecule

AlogP:
-1.06

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3359669

Name:
N-benzyl-D-galactonoamidine

Mol. Formula:
C13H18N2O4

M.W.:
266.30

13 activity values

Type:
Small molecule

AlogP:
-1.37

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3359668

Name:
3-fluoro-N-benzyl-D-galactonoamidine

Mol. Formula:
C13H17FN2O4

M.W.:
284.29

Type:
Small molecule

AlogP:
-1.23

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3359667

Name:
2-fluoro-N-benzyl-D-galactonoamidine

Mol. Formula:
C13H17FN2O4

M.W.:
284.29

Type:
Small molecule

AlogP:
-1.23

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3359666

Name:
N-4-tert-butylbenzyl-D-galactonoamidine

Mol. Formula:
C17H26N2O4

M.W.:
322.41

Type:
Small molecule

AlogP:
-0.07

Polar Surface Area:
105.31

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3359124

Name:
4-fluoro-N-benzyl-D-galactonoamidine

Mol. Formula:
C13H17FN2O4

M.W.:
284.29