Compounds

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
92.93

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3719062

Name:
O-Benzyl-N-{[6-(2-phenethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}tyrosine

Mol. Formula:
C32H29N3O4

M.W.:
519.60

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
92.93

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3719252

Name:
O-Benzyl-N-{[7-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-N-methyShow More⌵

Mol. Formula:
C31H26ClN3O4

M.W.:
540.02

Type:
Small molecule

AlogP:
6.00

Polar Surface Area:
84.14

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3715460

Name:
N-{[6-(4-Chlorophenyl)-1-benzofuran-2-yl]carbonyl}-O-(4-fluorobenzyl)tyrosiShow More⌵

Mol. Formula:
C31H23ClFNO5

M.W.:
543.98

Type:
Small molecule

AlogP:
6.90

Polar Surface Area:
88.77

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3715476

Name:
N-{[5-(4-Chlorophenyl)-1-benzothiophene-2-yl]carbonyl}-O-(4-fluorobenzyl)tyShow More⌵

Mol. Formula:
C31H23ClFNO4S

M.W.:
560.05

Type:
Small molecule

AlogP:
7.37

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3717433

Name:
O-(4-Fluorobenzyl)-N-{[5-(4-propoxyphenyl)-1-benzothiophene-2-yl]carbonyl}tShow More⌵

Mol. Formula:
C34H30FNO5S

M.W.:
583.68

Type:
Small molecule

AlogP:
7.50

Polar Surface Area:
84.86

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3719254

Name:
5-(4-chlorophenyl)-2-(3-methoxy-3-oxopropanamido)-2,3-dihydro-1H-indene-2-cShow More⌵

Mol. Formula:
C20H18ClNO5

M.W.:
387.82

1 activity values

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
92.70

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA3718301

Name:
O-Benzyl-N-{[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-yl]carbonyl}-L-tyroShow More⌵

Mol. Formula:
C32H26ClNO5

M.W.:
540.02

Type:
Small molecule

AlogP:
7.07

Polar Surface Area:
88.77

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3719048

Name:
2-(([4-(Benzyloxy)phenyl]acetyl}amino)-5-(4-chlorophenyl)indan-2-carboxylicShow More⌵

Mol. Formula:
C31H26ClNO4

M.W.:
512.01

Type:
Small molecule

AlogP:
5.87

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA1171259

Name:
Anthopogochromene A

Mol. Formula:
C23H30O5

M.W.:
386.49

1 activity values

Type:
Small molecule

AlogP:
5.29

Polar Surface Area:
83.83

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA1172600

Name:
Anthopogochromane

Mol. Formula:
C23H30O5

M.W.:
386.49

1 activity values

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
83.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA579222

Name:
Dodecanoic acid (R)-3-[((1R,2S)-2-amino-2-carboxy-1-methyl-ethoxy)-hydroxy-Show More⌵

Mol. Formula:
C19H38NO9P

M.W.:
455.49

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
165.61

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA568373

Name:
Octadecanoic acid (S)-3-[((S)-2-amino-2-carboxy-ethoxy)-hydroxy-phosphoryloShow More⌵

Mol. Formula:
C25H50NO9P

M.W.:
539.65

Type:
Small molecule

AlogP:
5.35

Polar Surface Area:
154.61

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA571759

Name:
Hexadecanoic acid 3-[((1R,2S)-2-amino-2-carboxy-1-methyl-ethoxy)-hydroxy-phShow More⌵

Mol. Formula:
C23H46NO8P

M.W.:
495.59

4 activity values

Type:
Small molecule

AlogP:
5.34

Polar Surface Area:
145.38

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA567937

Name:
Octadecanoic acid 3-[((1R,2S)-2-amino-2-carboxy-1-methyl-ethoxy)-hydroxy-phShow More⌵

Mol. Formula:
C25H50NO8P

M.W.:
523.65

7 activity values

Type:
Small molecule

AlogP:
6.12

Polar Surface Area:
145.38

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA585320

Name:
Octadecanoic acid (S)-3-[((S)-2-amino-2-carboxy-ethoxy)-hydroxy-phosphoryloShow More⌵

Mol. Formula:
C24H48NO9P

M.W.:
525.62

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
165.61

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA568352

Name:
(2R,4R)-4-[Hydroxy-((R)-2-hydroxy-3-octadecanoyloxy-propoxy)-phosphoryloxy]Show More⌵

Mol. Formula:
C26H50NO9P

M.W.:
551.66

4 activity values

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
151.62

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA584910

Name:
(2R,4S)-4-[Hydroxy-((R)-2-hydroxy-3-octadecanoyloxy-propoxy)-phosphoryloxy]Show More⌵

Mol. Formula:
C26H50NO9P

M.W.:
551.66

4 activity values

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
151.62

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA566055

Name:
Octadecanoic acid (R)-3-[((S)-2-amino-2-carboxy-ethoxy)-hydroxy-phosphoryloShow More⌵

Mol. Formula:
C25H50NO9P

M.W.:
539.65