Compounds

2 unique targets

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
144.78

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3234716

Name:
7-hydroxy-6-(methoxycarbonyl)phenazine-1-carboxylic acid

Mol. Formula:
C15H10N2O5

M.W.:
298.25

2 unique targets

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
109.61

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA215165

Name:
(2R)-2-(4-mercapto-2-(2-(thiophen-2-yl)acetamido)butanamido)-3-phenylpropanShow More⌵

Mol. Formula:
C19H22N2O4S2

M.W.:
406.53

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
95.50

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA385290

Name:
(2R)-2-(4-mercapto-2-(2-methylthiophene-5-carboxamido)butanamido)-3-phenylpShow More⌵

Mol. Formula:
C19H22N2O4S2

M.W.:
406.53

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
95.50

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA383892

Name:
(2R)-2-(4-mercapto-2-(thiophene-4-carboxamido)butanamido)-3-phenylpropanoicShow More⌵

Mol. Formula:
C18H20N2O4S2

M.W.:
392.50

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
95.50

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA215596

Name:
(2R)-2-(4-mercapto-2-(thiophene-2-carboxamido)butanamido)-3-phenylpropanoicShow More⌵

Mol. Formula:
C18H20N2O4S2

M.W.:
392.50

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
95.50

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA386713

Name:
(2R)-2-(4-mercapto-2-(3-(pyridin-3-yl)propanamido)butanamido)-3-phenylpropaShow More⌵

Mol. Formula:
C21H25N3O4S

M.W.:
415.52

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
108.39

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA385145

Name:
6-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-mercapto-1-oxobutan-2-Show More⌵

Mol. Formula:
C20H22N4O5S

M.W.:
430.49

Type:
Small molecule

AlogP:
0.41

Polar Surface Area:
151.48

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA216052

Name:
(2R)-2-(2-(4-hydroxy-3,5-dimethylbenzamido)-4-mercaptobutanamido)-3-phenylpShow More⌵

Mol. Formula:
C22H26N2O5S

M.W.:
430.53

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
115.73

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA383956

Name:
2-((1-((R)-1-carboxy-2-phenylethylamino)-4-mercapto-1-oxobutan-2-yl)carbamoShow More⌵

Mol. Formula:
C20H21N3O6S

M.W.:
431.47

Type:
Small molecule

AlogP:
1.01

Polar Surface Area:
145.69

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA214518

Name:
(2R)-2-(4-mercapto-2-(2-(naphthalen-1-yloxy)acetamido)butanamido)-3-phenylpShow More⌵

Mol. Formula:
C25H26N2O5S

M.W.:
466.56

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
104.73

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA214517

Name:
(2R)-2-(2-(4-(benzyloxy)-3,5-dimethylbenzamido)-4-mercaptobutanamido)-3-pheShow More⌵

Mol. Formula:
C29H32N2O5S

M.W.:
520.65

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
104.73

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA215543

Name:
(2R)-2-(2-(3-(furan-2-yl)acrylamido)-4-mercaptobutanamido)-3-phenylpropanoiShow More⌵

Mol. Formula:
C20H22N2O5S

M.W.:
402.47

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
108.64

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA384331

Name:
(2R)-2-(2-(3-(1H-indol-3-yl)acrylamido)-4-mercaptobutanamido)-3-phenylpropaShow More⌵

Mol. Formula:
C24H25N3O4S

M.W.:
451.55

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
111.29

HBA:
4

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA215590

Name:
3-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-mercapto-1-oxobutan-2-Show More⌵

Mol. Formula:
C21H23N3O6S

M.W.:
445.50

3 activity values

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
158.82

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA215840

Name:
(2R)-2-(4-mercapto-2-(1-methyl-1H-pyrrole-2-carboxamido)butanamido)-3-phenyShow More⌵

Mol. Formula:
C19H23N3O4S

M.W.:
389.48

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
100.43

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA386100

Name:
(2R)-2-(4-mercapto-2-(1H-pyrrole-4-carboxamido)butanamido)-3-phenylpropanoiShow More⌵

Mol. Formula:
C18H21N3O4S

M.W.:
375.45