Compounds

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3559412

Name:
(1S,2S)-1-carboxy-2-(carboxymethyl)-4-methylpentan-1-aminium

Mol. Formula:
C9H17NO4

M.W.:
203.24

1 activity values

Type:
Small molecule

AlogP:
0.54

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3559411

Name:
(1S,2S)-1-carboxy-2-(carboxymethyl)pentan-1-aminium

Mol. Formula:
C8H15NO4

M.W.:
189.21

1 activity values

Type:
Small molecule

AlogP:
0.29

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3559410

Name:
(1S,2S)-1-carboxy-2-(carboxymethyl)butan-1-aminium

Mol. Formula:
C7H13NO4

M.W.:
175.18

3 activity values

Type:
Small molecule

AlogP:
-0.10

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3104265

Name:
11-ethyl-8-methoxy-6,11-dihydro-5H-benzo[a]carbazole

Mol. Formula:
C19H19NO

M.W.:
277.37

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
14.16

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3104264

Name:
1-ethyl-5-methoxy-3-methyl-2-phenyl-1H-indole

Mol. Formula:
C18H19NO

M.W.:
265.36

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
14.16

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3104263

Name:
1-ethyl-2-(4-methoxyphenyl)-3-methyl-1H-indole

Mol. Formula:
C18H19NO

M.W.:
265.36

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
14.16

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3104262

Name:
1-ethyl-5-methoxy-2-phenyl-1H-indole

Mol. Formula:
C17H17NO

M.W.:
251.33

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
14.16

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3104226

Name:
1-(4-chlorobenzyl)-5-methoxy-2-(4-methoxyphenyl)-3-methyl-1H-indole

Mol. Formula:
C24H22ClNO2

M.W.:
391.90

Type:
Small molecule

AlogP:
6.34

Polar Surface Area:
23.39

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3104225

Name:
1-ethyl-5-methoxy-2-(4-methoxyphenyl)-3-methyl-1H-indole

Mol. Formula:
C19H21NO2

M.W.:
295.38

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
23.39

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1222147

Name:
(2S,4R)-2-ammonio-4-(4-oxo-4-(2-oxo-2-(phenylamino)ethylamino)butyl)pentaneShow More⌵

Mol. Formula:
C17H23N3O6

M.W.:
365.39

Type:
Small molecule

AlogP:
0.41

Polar Surface Area:
158.82

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1222041

Name:
(2S,4R)-2-ammonio-4-(4-(2-(4-(4-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acShow More⌵

Mol. Formula:
C29H31N7O9

M.W.:
621.61

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
250.02

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ACET

Name:
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxy-5-phenylthiophene-3-yl-methyl)-Show More⌵

Mol. Formula:
C20H19N3O6S

M.W.:
429.45

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
1.21

Polar Surface Area:
144.62

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA368275

Name:
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-phenoxy-phenyl)-vinyl]-pyrrolidine-2-carShow More⌵

Mol. Formula:
C21H21NO5

M.W.:
367.40

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
95.86

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA177627

Name:
(2S,3S,4S)-3-Carboxymethyl-4-{1-[4-(5-phenyl-pentyloxy)-phenyl]-vinyl}-pyrrShow More⌵

Mol. Formula:
C26H31NO5

M.W.:
437.54

Type:
Small molecule

AlogP:
4.26

Polar Surface Area:
95.86

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA331477

Name:
(2S,3S,4R)-3-Carboxymethyl-4-(1-phenyl-ethyl)-pyrrolidine-2-carboxylic acid

Mol. Formula:
C15H19NO4

M.W.:
277.32

4 activity values

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
86.63

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA121311

Name:
(2S,3S,4R)-3-Carboxymethyl-4-{1-[3-(3,3-diphenyl-propoxy)-phenyl]-vinyl}-pyShow More⌵

Mol. Formula:
C30H31NO5

M.W.:
485.58

Type:
Small molecule

AlogP:
5.06

Polar Surface Area:
95.86

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA420724

Name:
(2S,3S,4R)-4-(1-Biphenyl-3-yl-ethyl)-3-carboxymethyl-pyrrolidine-2-carboxylShow More⌵

Mol. Formula:
C21H23NO4

M.W.:
353.42

4 activity values

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
86.63

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA121113

Name:
(2S,3S,4S)-4-(1-Biphenyl-3-yl-vinyl)-3-carboxymethyl-pyrrolidine-2-carboxylShow More⌵

Mol. Formula:
C21H21NO4

M.W.:
351.40

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
86.63

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA333790

Name:
(2S,3S,4S)-4-(1-Biphenyl-4-yl-vinyl)-3-carboxymethyl-pyrrolidine-2-carboxylShow More⌵

Mol. Formula:
C21H21NO4

M.W.:
351.40