Compounds

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
79.36

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA555266

Name:
3-{4-[1-(1-tert-butyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-piperazinyl]buShow More⌵

Mol. Formula:
C35H44ClFN6O5

M.W.:
683.23

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA557173

Name:
3-(5-Amino-pentyl)-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dioneShow More⌵

Mol. Formula:
C18H27ClN4O2

M.W.:
366.89

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
92.91

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA553529

Name:
6-(3-Ethyl-4-methyl-phenylamino)-3-(4-piperazin-1-yl-butyl)-1H-pyrimidine-2Show More⌵

Mol. Formula:
C21H33Cl2N5O2

M.W.:
458.43

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
82.16

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA205073

Name:
(S)-3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-(3-methylShow More⌵

Mol. Formula:
C35H41FN6O5

M.W.:
644.75

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA377087

Name:
3-{5-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-piperazinyl]pShow More⌵

Mol. Formula:
C35H41FN6O5

M.W.:
644.75

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA204074

Name:
3-{5-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-3-(5-oxa-1,3-diShow More⌵

Mol. Formula:
C37H43FN6O6

M.W.:
686.79

Type:
Small molecule

AlogP:
4.40

Polar Surface Area:
141.90

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA203701

Name:
3-{5-[1-(1-cyclopropyl-3-carboxy-6-fluoro-4-oxo-7-quinolyl)-3-(1,3-diazabicShow More⌵

Mol. Formula:
C38H45FN6O5

M.W.:
684.81

Type:
Small molecule

AlogP:
5.41

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA203495

Name:
(R)-3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-(3-methylShow More⌵

Mol. Formula:
C35H41FN6O5

M.W.:
644.75

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA204187

Name:
3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-(3-methylpipeShow More⌵

Mol. Formula:
C35H41FN6O5

M.W.:
644.75

Type:
Small molecule

AlogP:
4.63

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA382019

Name:
3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-piperazinyl]bShow More⌵

Mol. Formula:
C34H39FN6O5

M.W.:
630.72

15 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA204382

Name:
3-{4-[1-(1-ethyl-3-carboxy-4-oxo-6,8-difluoro-7-quinolyl)-4-piperazinyl]butShow More⌵

Mol. Formula:
C33H38F2N6O5

M.W.:
636.70

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA204016

Name:
3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-piperazinyl]bShow More⌵

Mol. Formula:
C33H37FN6O5

M.W.:
616.69

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA379011

Name:
3-{5-[1-(1-ethyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-3-(1,3-diazabicyclonoShow More⌵

Mol. Formula:
C37H45FN6O5

M.W.:
672.80

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA202801

Name:
3-{4-[1-(1-(4-fluorophenyl)-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-piperaziShow More⌵

Mol. Formula:
C37H38F2N6O5

M.W.:
684.74

Type:
Small molecule

AlogP:
5.03

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA383544

Name:
1-ethyl-7-(4-(4-(4-(3-ethyl-4-methylphenylamino)-2,6-dioxo-2,3-dihydropyrimShow More⌵

Mol. Formula:
C32H38FN7O5

M.W.:
619.70

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
145.56

HBA:
10

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA379899

Name:
3-{4-[1-(1-ethyl-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-piperazinyl]butyl}-Show More⌵

Mol. Formula:
C33H39FN6O5

M.W.:
618.71

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
132.67

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA202534

Name:
3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6,8-difluoro-7-quinolyl)-4-(3-hydroxShow More⌵

Mol. Formula:
C35H40F2N6O6

M.W.:
678.74

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
152.90

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA202535

Name:
3-{4-[1-(1-{2,4-difluorophenyl}-3-carboxy-4-oxo-6-fluoro-7-quinolyl)-4-pipeShow More⌵

Mol. Formula:
C37H37F3N6O5

M.W.:
702.73