Compounds

1 unique targets

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3350310

Name:
2-(5-Carboxymethyl-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-ylaminShow More⌵

Mol. Formula:
C21H22N2O5S

M.W.:
414.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
106.94

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3350269

Name:
1-(3-Benzoylsulfanyl-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylicShow More⌵

Mol. Formula:
C20H19NO4S

M.W.:
369.44

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
74.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3350268

Name:
1-(3-Benzoylsulfanyl-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylicShow More⌵

Mol. Formula:
C32H42N2O4S

M.W.:
550.77

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
74.68

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3349972

Name:
(SSS)1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-octahydro-indole-2-caShow More⌵

Mol. Formula:
C22H30N2O5

M.W.:
402.49

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA3085292

Name:
(S)1-(3-Mercapto-propionyl)-5-oxo-pyrrolidine-2-carboxylic acid

Mol. Formula:
C8H11NO4S

M.W.:
217.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.09

Polar Surface Area:
74.68

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2448092

Name:
6-(4-Chloro-3-sulfamoyl-benzoylamino)-2-{[2-(1-ethoxycarbonyl-3-phenyl-propShow More⌵

Mol. Formula:
C37H46Cl2N4O8S

M.W.:
777.77

4 activity values

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
185.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA2448091

Name:
4-(5-{Benzyl-[2-(1-carboxy-3-phenyl-propylamino)-propionyl]-amino}-5-carboxShow More⌵

Mol. Formula:
C33H40Cl2N4O9S

M.W.:
739.67

4 activity values

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
216.43

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2448090

Name:
4-(5-{Benzyl-[2-(1-ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-amino}-5Show More⌵

Mol. Formula:
C37H48Cl2N4O9S

M.W.:
795.78

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
194.43

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2448089

Name:
2-(5-{Benzyl-[2-(1-carboxy-3-phenyl-propylamino)-propionyl]-amino}-5-carboxShow More⌵

Mol. Formula:
C33H40Cl2N4O9S

M.W.:
739.67

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
216.43

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2448088

Name:
3-(2-{Carboxymethyl-[2-(1-carboxy-3-phenyl-propylamino)-propionyl]-amino}-aShow More⌵

Mol. Formula:
C24H28Cl2N4O10S

M.W.:
635.48

6 activity values

Type:
Small molecule

AlogP:
0.60

Polar Surface Area:
233.50

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA2448087

Name:
2-(1-{Carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-1,2,3,4-tetrahydro-1Show More⌵

Mol. Formula:
C25H33Cl2N5O9S2

M.W.:
682.61

11 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
225.30

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2448086

Name:
2-(5-{Benzyl-[2-(1-ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-amino}-5Show More⌵

Mol. Formula:
C37H48Cl2N4O9S

M.W.:
795.78

7 activity values

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
194.43

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2448085

Name:
1-[2-(1-Carboxy-3-phenyl-propylamino)-6-(4-chloro-3-sulfamoyl-benzoylamino)Show More⌵

Mol. Formula:
C28H36Cl2N4O8S

M.W.:
659.59

7 activity values

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
196.20

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA2448084

Name:
2-{1-[N-Carboxymethyl-N'-(6-chloro-1,1-dioxo-7-sulfamoyl-1,2,3,4-tetrahydroShow More⌵

Mol. Formula:
C26H36Cl2N6O9S2

M.W.:
711.65

Type:
Small molecule

AlogP:
0.32

Polar Surface Area:
217.54

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA2448083

Name:
2-[1-(Carboxymethyl-indan-2-yl-carbamoyl)-5-(4-chloro-3-sulfamoyl-benzoylamShow More⌵

Mol. Formula:
C36H44Cl2N4O8S

M.W.:
763.74

6 activity values

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
185.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA2448082

Name:
2-[1-(Carboxymethyl-indan-2-yl-carbamoyl)-5-(4-chloro-3-sulfamoyl-benzoylamShow More⌵

Mol. Formula:
C34H40Cl2N4O8S

M.W.:
735.69

4 activity values

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
196.20

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA2448081

Name:
2-(1-{Carboxymethyl-[1-(6-chloro-1,1-dioxo-7-sulfamoyl-1,2,3,4-tetrahydro-1Show More⌵

Mol. Formula:
C29H41Cl2N5O9S2

M.W.:
738.71

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
214.30

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2448080

Name:
1-[6-(4-Chloro-3-sulfamoyl-benzoylamino)-2-(1-ethoxycarbonyl-3-phenyl-propyShow More⌵

Mol. Formula:
C30H40Cl2N4O8S

M.W.:
687.64

6 activity values

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
185.20

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA2448079

Name:
2-(1-{Carboxymethyl-[3-(4-chloro-3-sulfamoyl-benzoylamino)-propyl]-carbamoyShow More⌵

Mol. Formula:
C25H32Cl2N4O8S

M.W.:
619.52

2 activity values