Compounds

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
83.99

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3133258

Name:
(S)-1-(4-Iodobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-2Show More⌵

Mol. Formula:
C20H18FIN2O4S

M.W.:
528.34

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
74.76

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3133257

Name:
(S)-1-(3-Iodobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-2Show More⌵

Mol. Formula:
C20H18FIN2O4S

M.W.:
528.34

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
74.76

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3133256

Name:
(S)-1-(2-Iodobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-2Show More⌵

Mol. Formula:
C20H18FIN2O4S

M.W.:
528.34

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
74.76

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3133255

Name:
(S)-1-(4-Fluorobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indoleShow More⌵

Mol. Formula:
C20H18F2N2O4S

M.W.:
420.44

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
74.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3133254

Name:
(S)-1-(4-Chlorobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indoleShow More⌵

Mol. Formula:
C20H18ClFN2O4S

M.W.:
436.89

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
74.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3133253

Name:
(S)-1-(4-Bromobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-Show More⌵

Mol. Formula:
C20H18BrFN2O4S

M.W.:
481.34

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
74.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3133252

Name:
(S)-1-(Benzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-2,3-dioShow More⌵

Mol. Formula:
C20H19FN2O4S

M.W.:
402.45

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
74.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA3133251

Name:
(S)-1-(4-(2-Fluoroethoxy)benzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonylShow More⌵

Mol. Formula:
C22H22F2N2O5S

M.W.:
464.49

Type:
Small molecule

AlogP:
2.89

Polar Surface Area:
83.99

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3133150

Name:
1-(4-(2-Fluoroethoxy)benzyl)-5-(hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylsulfoShow More⌵

Mol. Formula:
C25H25F4N3O7S

M.W.:
587.55

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
96.02

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3133149

Name:
(S)-1-(1-Benzyl-5-methyl-1H-tetrazole)-5-(2-(fluoromethyl)pyrrolidin-1-ylsuShow More⌵

Mol. Formula:
C22H21FN6O4S

M.W.:
484.51

Type:
Small molecule

AlogP:
1.57

Polar Surface Area:
118.36

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3133148

Name:
(S)-1-(4-Nitrobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-Show More⌵

Mol. Formula:
C20H18FN3O6S

M.W.:
447.44

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
117.90

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3133147

Name:
(S)-1-(3-Nitrobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-Show More⌵

Mol. Formula:
C20H18FN3O6S

M.W.:
447.44

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
117.90

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3133146

Name:
(S)-1-(2-Nitrobenzyl)-5-(2-(fluoromethyl)pyrrolidin-1-ylsulfonyl)1H-indole-Show More⌵

Mol. Formula:
C20H18FN3O6S

M.W.:
447.44

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
117.90

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

Ac-IETD-CHO

Name:
Ac-IETD-CHO

Mol. Formula:
C21H34N4O10

M.W.:
502.52

2 activity values

1 unique targets

Type:
Protein

AlogP:
-2.09

Polar Surface Area:
228.30

HBA:
8

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA379831

Name:
N'-(1-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)cyclopropanecarShow More⌵

Mol. Formula:
C17H19N3O7

M.W.:
377.35

Type:
Small molecule

AlogP:
-1.01

Polar Surface Area:
143.06

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA213784

Name:
N'-(1-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)cyclobutanecarbShow More⌵

Mol. Formula:
C18H21N3O6

M.W.:
375.38

Type:
Small molecule

AlogP:
-0.32

Polar Surface Area:
133.83

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA214215

Name:
N'-(1-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)cyclohexanecarbShow More⌵

Mol. Formula:
C20H25N3O7

M.W.:
419.43

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
143.06

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA214166

Name:
N'-(1-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)cyclopentanecarShow More⌵

Mol. Formula:
C22H23N3O6

M.W.:
425.44

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
133.83

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA213408

Name:
N'-(1-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)cyclobutanecarbShow More⌵

Mol. Formula:
C18H21N3O6

M.W.:
375.38