Compounds

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
124.62

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4095486

Name:
2-(2'-Amino-2'-deoxy-beta-D-glucopyranosyl)-4(5)-phenyl-imidazole

Mol. Formula:
C15H19N3O4

M.W.:
305.33

Type:
Small molecule

AlogP:
-0.44

Polar Surface Area:
124.62

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4087784

Name:
3-(2'-Amino-2'-deoxy-beta-D-glucopyranosyl)-5-phenyl-1,2,4-triazole

Mol. Formula:
C14H18N4O4

M.W.:
306.32

Type:
Small molecule

AlogP:
-1.05

Polar Surface Area:
137.51

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4068103

Name:
3-(2'-Amino-2'-deoxy-beta-D-glucopyranosyl)-5-(2-naphthyl)-1,2,4-triazole

Mol. Formula:
C18H20N4O4

M.W.:
356.38

Type:
Small molecule

AlogP:
0.11

Polar Surface Area:
137.51

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3986514

Name:
2-chloro-4,5-difluoro-N-(2-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)thiophenShow More⌵

Mol. Formula:
C14H7ClF2N4O4S

M.W.:
400.75

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
117.09

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3916767

Name:
(S)-5-chloro-N-(1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)-3,4-dioxobutShow More⌵

Mol. Formula:
C24H23ClFN3O4

M.W.:
471.92

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
102.50

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA2030482

Name:
5-chloro-N-(2-methoxyethyl)-1H-indole-3-carboxamide

Mol. Formula:
C12H13ClN2O2

M.W.:
252.70

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
54.12

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1082392

Name:
2-(((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxamido)-2,3-dihyShow More⌵

Mol. Formula:
C19H16Cl2N2O3S2

M.W.:
455.39

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
82.19

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1083643

Name:
3-((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxamido)-2,3-dihydShow More⌵

Mol. Formula:
C19H16Cl2N2O4S

M.W.:
439.32

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
91.42

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1083642

Name:
2-((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxamido)-2,3-dihydShow More⌵

Mol. Formula:
C18H14Cl2N2O4S

M.W.:
425.29

3 unique targets

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
91.42

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1083017

Name:
4-((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxamido)-2,3-dihydShow More⌵

Mol. Formula:
C20H18Cl2N2O3S

M.W.:
437.35

Type:
Small molecule

AlogP:
5.23

Polar Surface Area:
82.19

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1082704

Name:
3-((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxamido)-2,3-dihydShow More⌵

Mol. Formula:
C19H16Cl2N2O3S

M.W.:
423.32

3 unique targets

Type:
Small molecule

AlogP:
4.84

Polar Surface Area:
82.19

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1085002

Name:
2-((1S,2S)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxamido)-2,3-dihydShow More⌵

Mol. Formula:
C18H14Cl2N2O3S

M.W.:
409.29

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
82.19

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1082629

Name:
2-((1S,2S)-2-(2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamido)-2,3-dihydro-1Show More⌵

Mol. Formula:
C18H15ClN2O3S

M.W.:
374.85

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
82.19

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1084762

Name:
2-((1R,2R)-2-(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carboxamido)-2,3-dihydShow More⌵

Mol. Formula:
C18H14Cl2N2O3S

M.W.:
409.29

14 activity values

9 unique targets

Type:
Small molecule

AlogP:
4.45

Polar Surface Area:
82.19

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1084761

Name:
2-((1R,2R)-2-(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamido)-2,3-dihydroShow More⌵

Mol. Formula:
C19H16ClN3O3

M.W.:
369.81

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
95.08

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1086237

Name:
2-((1R,2R)-2-(5-chloro-7-fluoro-1H-indole-2-carboxamido)-2,3-dihydro-1H-indShow More⌵

Mol. Formula:
C20H16ClFN2O3

M.W.:
386.81

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
82.19

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1084229

Name:
2-((1R,2R)-2-(5-chloro-6-fluoro-1H-indole-2-carboxamido)-2,3-dihydro-1H-indShow More⌵

Mol. Formula:
C20H16ClFN2O3

M.W.:
386.81

Type:
Small molecule

AlogP:
3.87

Polar Surface Area:
82.19

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1084228

Name:
2-((1R,2R)-2-(2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxamido)-2,3-dihydro-1Show More⌵

Mol. Formula:
C18H15ClN2O3S

M.W.:
374.85