Compounds

ALA545492

Name:
Amino-acetonitrile hydrochloride

Cas Number:
6011-14-9

Mol. Formula:
C2H5ClN2

M.W.:
92.53

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.53

Polar Surface Area:
49.81

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.38

DETAILS

ALA105467

Name:
(S)-2-Amino-4-methyl-pentanoic acid ((S)-1-{[(carb
Show More⌵

Mol. Formula:
C13H25N5O4

M.W.:
315.37

1 activity values

1 unique targets

Type:
Protein

AlogP:
-2.42

Polar Surface Area:
156.41

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA101904

Name:
(S)-2-Amino-4-methyl-pentanoic acid ((S)-1-{[(meth
Show More⌵

Mol. Formula:
C14H27N5O4

M.W.:
329.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-2.16

Polar Surface Area:
142.42

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA319222

Name:
N-[(Cyanomethyl-carbamoyl)-methyl]-2,2,2-trifluoro
Show More⌵

Mol. Formula:
C6H6F3N3O2

M.W.:
209.13

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.70

Polar Surface Area:
81.99

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA103110

Name:
(S)-N-[(Cyanomethyl-carbamoyl)-methyl]-2-(2,2,2-tr
Show More⌵

Mol. Formula:
C9H11F3N4O3

M.W.:
280.21

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.19

Polar Surface Area:
111.09

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA101066

Name:
{2-[(S)-2-((S)-2-Amino-4-methyl-pentanoylamino)-pr
Show More⌵

Mol. Formula:
C15H28N4O5

M.W.:
344.41

2 activity values

1 unique targets

Type:
Protein

AlogP:
-1.34

Polar Surface Area:
139.62

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA103902

Name:
((S)-1-{(S)-1-[({[(Ethyl-methyl-carbamoyl)-methyl]
Show More⌵

Mol. Formula:
C24H37N5O6

M.W.:
491.59

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.54

Polar Surface Area:
145.94

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA316577

Name:
[(S)-3-Methyl-1-((S)-1-{[(methylcarbamoylmethyl-ca
Show More⌵

Mol. Formula:
C22H33N5O6

M.W.:
463.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.19

Polar Surface Area:
154.73

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA319225

Name:
{2-[(S)-2-((S)-2-Benzyloxycarbonylamino-4-methyl-p
Show More⌵

Mol. Formula:
C22H32N4O7

M.W.:
464.52

1 activity values

1 unique targets

Type:
Protein

AlogP:
0.24

Polar Surface Area:
151.93

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA102893

Name:
[(S)-1-((S)-1-{[(Carbamoylmethyl-carbamoyl)-methyl
Show More⌵

Mol. Formula:
C21H31N5O6

M.W.:
449.51

1 activity values

1 unique targets

Type:
Protein

AlogP:
-0.45

Polar Surface Area:
168.72

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA101197

Name:
{2-[(S)-2-((S)-2-Benzyloxycarbonylamino-4-methyl-p
Show More⌵

Mol. Formula:
C23H34N4O7

M.W.:
478.55

1 activity values

1 unique targets

Type:
Protein

AlogP:
0.63

Polar Surface Area:
151.93

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA101240

Name:
[(S)-1-((S)-1-{[(3,3-Dimethyl-2-oxo-butylcarbamoyl
Show More⌵

Mol. Formula:
C22H40N4O7

M.W.:
472.58

1 activity values

1 unique targets

Type:
Protein

AlogP:
1.00

Polar Surface Area:
151.93

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA327965

Name:
((S)-1-{(S)-1-[({[(Methoxy-methyl-carbamoyl)-methy
Show More⌵

Mol. Formula:
C23H35N5O7

M.W.:
493.56

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.08

Polar Surface Area:
155.17

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA320643

Name:
[(S)-1-((S)-1-{[(Dimethylcarbamoylmethyl-carbamoyl
Show More⌵

Mol. Formula:
C23H35N5O6

M.W.:
477.56

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.15

Polar Surface Area:
145.94

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA103364

Name:
{2-[(S)-2-((S)-2-Benzyloxycarbonylamino-4-methyl-p
Show More⌵

Mol. Formula:
C21H30N4O7

M.W.:
450.49

1 activity values

1 unique targets

Type:
Protein

AlogP:
0.15

Polar Surface Area:
162.93

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA100630

Name:
[(S)-1-((S)-1-{[(2,2-Dimethoxy-ethylcarbamoyl)-met
Show More⌵

Mol. Formula:
C20H38N4O7

M.W.:
446.55

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.28

Polar Surface Area:
144.09

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA100228

Name:
[(S)-1-((S)-1-{[(2,2-Dimethoxy-ethylcarbamoyl)-met
Show More⌵

Mol. Formula:
C23H36N4O7

M.W.:
480.56

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
144.09

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA100227

Name:
[(S)-1-((S)-1-{[(Cyanomethyl-carbamoyl)-methyl]-ca
Show More⌵

Mol. Formula:
C21H29N5O5

M.W.:
431.49

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.59

Polar Surface Area:
149.42

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA101077

Name:
[(S)-1-((S)-1-{[(Cyanomethyl-carbamoyl)-methyl]-ca
Show More⌵

Mol. Formula:
C19H33N5O5

M.W.:
411.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.43

Polar Surface Area:
149.42

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA100223

Name:
(S)-4-Methyl-2-(2,2,2-trifluoro-acetylamino)-penta
Show More⌵

Mol. Formula:
C15H22F3N5O4

M.W.:
393.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.66

Polar Surface Area:
140.19

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS