Compounds

ALA4105620

Name:
(DL)-beta(2-thienyl)serine

Mol. Formula:
C7H9NO3S

M.W.:
187.22

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
83.55

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4104523

Name:
(R)-gamma-(1-naphthalenylmethyl)-L-proline Hydrochloride

Mol. Formula:
C16H18ClNO2

M.W.:
291.78

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.89

DETAILS

ALA4103869

Name:
(2S,4R)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid Hydrochloride

Mol. Formula:
C11H13Cl2NO3

M.W.:
278.13

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
58.56

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA4103658

Name:
(DL)-3-fluoro-4-methyl phenylglycine

Mol. Formula:
C9H10ClNO2

M.W.:
199.64

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
63.32

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4103180

Name:
(R)-gamma-(4-fluoro-benzyl)-L-proline hydrochloride

Mol. Formula:
C12H15ClFNO2

M.W.:
259.71

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS

2(S)-Amino-4-azido-butanoic Acid

Name:
(L)-azidohomoalanine

Mol. Formula:
C4H8N4O2

M.W.:
144.13

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.10

Polar Surface Area:
112.08

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

L-α-(3-Thienyl)glycine

Name:
(L)-3-thienylglycine

Mol. Formula:
C6H7NO2S

M.W.:
157.19

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
63.32

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4102013

Name:
(R)-gamma-(3,4-difluorobenzyl)-L-proline

Mol. Formula:
C12H13F2NO2

M.W.:
241.24

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.57

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

4-(Trifluoromethyl)-L-phenylglycine

Name:
(L)-4-trifluoromethylphenylglycine

Mol. Formula:
C9H8F3NO2

M.W.:
219.16

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.79

Polar Surface Area:
63.32

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

4-Hydroxy Isoleucine

Name:
(L)-4-hydroxy-isoleucine

Mol. Formula:
C6H13NO3

M.W.:
147.17

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.58

Polar Surface Area:
83.55

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4101466

Name:
(R)-gamma-(2-cyanobenzyl)-L-proline Hydrochloride

Mol. Formula:
C13H15ClN2O2

M.W.:
266.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.16

Polar Surface Area:
73.12

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4101153

Name:
(DL)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid

Mol. Formula:
C9H11NO4

M.W.:
197.19

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
103.78

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4100876

Name:
(R)-gamma-(3-trifluoromethyl-benzyl)-L-proline Hydrochloride

Mol. Formula:
C13H15ClF3NO2

M.W.:
309.71

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.31

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.89

DETAILS

ALA4100815

Name:
(R)-gamma-(4-cyanobenzyl)-L-proline Hydrochloride

Mol. Formula:
C13H15ClN2O2

M.W.:
266.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.16

Polar Surface Area:
73.12

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA4099659

Name:
2-aminoadamantine-2-carboxylic acid

Mol. Formula:
C12H19NO2

M.W.:
209.29

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
63.32

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4098956

Name:
(R)-gamma-(4-fluorobenzyl)-L-proline

Mol. Formula:
C12H14FNO2

M.W.:
223.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS

ALA4098618

Name:
(R)-gamma-(2-fluorobenzyl)-L-proline

Mol. Formula:
C12H14FNO2

M.W.:
223.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS

ALA4098554

Name:
(R)-gamma-(2-nitro-benzyl)-L-proline hydrochloride

Mol. Formula:
C12H15ClN2O4

M.W.:
286.72

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.20

Polar Surface Area:
92.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4097017

Name:
(R)-gamma-(2-chlorobenzyl)-L-proline Hydrochloride

Mol. Formula:
C12H15Cl2NO2

M.W.:
276.16

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

DL-2-Allylglycine

Name:
(DL)-2-allylglycine

Mol. Formula:
C5H9NO2

M.W.:
115.13

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
63.32

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS