Compounds

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4068783

Name:
(5S,11S,14S,17S,20S)-20-amino-14-benzyl-2-butyl-17-(hydroxymethyl)-5-isobutShow More⌵

Mol. Formula:
C35H55N7O11

M.W.:
749.86

Type:
Small molecule

AlogP:
-1.46

Polar Surface Area:
295.45

HBA:
10

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA3775108

Name:
(3S,6S,9S,12S,18S)-3-amino-9-benzyl-21-carbamoyl-6-(hydroxymethyl)-18-isobuShow More⌵

Mol. Formula:
C35H56N8O10

M.W.:
748.88

Type:
Small molecule

AlogP:
-2.06

Polar Surface Area:
301.24

HBA:
10

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA3651897

Name:
US8592454, 71b

Mol. Formula:
C29H31F7N4O3

M.W.:
616.58

Type:
Small molecule

AlogP:
5.60

Polar Surface Area:
64.17

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3651895

Name:
US8592454, 378

Mol. Formula:
C27H29F7N4O3

M.W.:
590.54

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.71

Polar Surface Area:
65.12

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3651894

Name:
US8592454, 308

Mol. Formula:
C31H35F7N4O4

M.W.:
660.63

Type:
Small molecule

AlogP:
5.36

Polar Surface Area:
84.40

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3651889

Name:
US8592454, 66

Mol. Formula:
C29H30Cl2F6N4O3

M.W.:
667.48

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.77

Polar Surface Area:
64.17

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3642175

Name:
US8470816, 635

Mol. Formula:
C27H29Cl2F3N4O4

M.W.:
601.45

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
94.05

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3642172

Name:
US8470816, 623

Mol. Formula:
C33H40Cl2N4O5

M.W.:
643.61

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
93.63

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3642170

Name:
US8470816, 458

Mol. Formula:
C27H30Cl3N3O4

M.W.:
566.91

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
81.16

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3642167

Name:
US8470816, 268

Mol. Formula:
C31H38Cl2N4O4

M.W.:
601.58

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
73.40

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3642166

Name:
US8470816, 265

Mol. Formula:
C28H30Cl2F3N3O3

M.W.:
584.47

Type:
Small molecule

AlogP:
5.73

Polar Surface Area:
60.93

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3642164

Name:
US8470816, 251a

Mol. Formula:
C27H30Cl3N3O3

M.W.:
550.91

Type:
Small molecule

AlogP:
5.36

Polar Surface Area:
60.93

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3642162

Name:
US8470816, 82

Mol. Formula:
C29H28Cl2F6N2O3

M.W.:
637.45

Type:
Small molecule

AlogP:
7.49

Polar Surface Area:
57.69

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3360202

Name:
(3S)-3-{[(1S)-1-{[(1S)-1-({1-[({[(1S)-1-{[(1S)-1-carbamoylpentyl]carbamoyl}Show More⌵

Mol. Formula:
C42H58N12O14

M.W.:
955.00

Type:
Small molecule

AlogP:
-1.59

Polar Surface Area:
398.41

HBA:
16

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
29

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3360201

Name:
(3S)-3-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,Show More⌵

Mol. Formula:
C56H81N17O17S

M.W.:
1296.43

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3360200

Name:
(3S,6S,9S,12S,18S,21S)-9-benzyl-21-carbamoyl-6-(hydroxymethyl)-18-isobutyl-Show More⌵

Mol. Formula:
C41H57N11O13

M.W.:
911.97

Type:
Small molecule

AlogP:
-0.46

Polar Surface Area:
369.31

HBA:
15

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
27

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3360199

Name:
(S)-1-((R)-1-((2S,5R,8S,11S)-5-((1H-indol-3-yl)methyl)-11-benzamido-2-benzyShow More⌵

Mol. Formula:
C60H72N14O12

M.W.:
1181.32

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3360198

Name:
(2S)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(2R)-1-[(2S)-2-{[(1S)-1-carbamoylpentyl]Show More⌵

Mol. Formula:
C62H71N13O11

M.W.:
1174.33