Compounds

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
88.99

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3937692

Name:
US9346814, Ref. Cmpd No 3 (Example 5)

Mol. Formula:
C17H16N4O2

M.W.:
308.34

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
86.09

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA3934376

Name:
US9346814, Ref Cmpd No 10

Mol. Formula:
C17H16N4O2

M.W.:
308.34

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
86.09

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA3929674

Name:
US9346814, Cmpd No 29 Example 34

Mol. Formula:
C15H15N5O2

M.W.:
297.32

Type:
Small molecule

AlogP:
0.17

Polar Surface Area:
97.92

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3920977

Name:
US9346814, Ref Cmpd No 9

Mol. Formula:
C17H16N4O2

M.W.:
308.34

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
86.09

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA3914236

Name:
US9346814, Ref Cmpd No 8

Mol. Formula:
C17H16N4O2

M.W.:
308.34

Type:
Small molecule

AlogP:
1.48

Polar Surface Area:
86.09

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA3913191

Name:
US9346814, Ref. Cmpd No 2

Mol. Formula:
C18H17N3O2

M.W.:
307.35

Type:
Small molecule

AlogP:
2.08

Polar Surface Area:
73.20

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA3900683

Name:
US9346814, Cmpd No 27 Example 32

Mol. Formula:
C18H18N4O2

M.W.:
322.37

Type:
Small molecule

AlogP:
2.14

Polar Surface Area:
66.66

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3896942

Name:
US9346814, Ref. Cmpd No 4

Mol. Formula:
C16H16N4O2

M.W.:
296.33

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
88.99

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3233848

Name:
(S)-N-(2-(2-(2-Chloroacetyl)pyrrolidin-1-yl)-2-oxoethyl)-quinoline-4-carboxShow More⌵

Mol. Formula:
C18H18ClN3O3

M.W.:
359.81

7 activity values

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
79.37

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3233847

Name:
(R)-1-(2-(Quinoline-4-carboxamido)acetyl)pyrrolidin-2-ylboronicAcid

Mol. Formula:
C16H18BN3O4

M.W.:
327.15

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3233846

Name:
N-(2-Oxo-2-(pyrrolidin-1-yl)ethyl)quinoline-4-carboxamide

Mol. Formula:
C16H17N3O2

M.W.:
283.33

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
62.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA3233845

Name:
(S)-5-Cyano-N-(2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl)quinolineShow More⌵

Mol. Formula:
C18H13F2N5O2

M.W.:
369.33

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
109.88

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3233844

Name:
(S)-5-Bromo-N-(2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl)quinolineShow More⌵

Mol. Formula:
C17H13BrF2N4O2

M.W.:
423.22

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
86.09

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

SP-13786

Name:
(S)-N-(2-(2-Cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl)-quinoline-4-carbShow More⌵

Mol. Formula:
C17H14F2N4O2

M.W.:
344.32

54 activity values

15 unique targets

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
86.09

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3233841

Name:
N-(2-((2S,4R)-2-Cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-quinoline-4-carbShow More⌵

Mol. Formula:
C17H15FN4O2

M.W.:
326.33

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
86.09

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3233840

Name:
N-(2-((2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-quinoline-4-carbShow More⌵

Mol. Formula:
C17H15FN4O2

M.W.:
326.33