Compounds

ALA3810094

Name:
(E)-3-(3-(benzyloxy)-3-oxoprop-1-en-1-yl)-4,6-dichloro-1H-indole-2-carboxylShow More⌵

Mol. Formula:
C19H13Cl2NO4

M.W.:
390.22

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
79.39

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3809809

Name:
(E)-4,6-dichloro-3-(3-oxo-3-phenoxyprop-1-en-1-yl)-1H-indole-2-carboxylic aShow More⌵

Mol. Formula:
C18H11Cl2NO4

M.W.:
376.19

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.79

Polar Surface Area:
79.39

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3808623

Name:
4,6-dichloro-3-((E)-3-((3-((E)-2-(7-chloroquinolin-2-yl)vinyl)benzyl)oxy)-3Show More⌵

Mol. Formula:
C30H19Cl3N2O4

M.W.:
577.85

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
8.30

Polar Surface Area:
92.28

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA3342964

Name:
(2S)-4-(3-carboxypropyl)-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2Show More⌵

Mol. Formula:
C30H32N2O7

M.W.:
532.59

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
125.40

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3342963

Name:
(2R)-4-(3-carboxypropyl)-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2Show More⌵

Mol. Formula:
C30H32N2O7

M.W.:
532.59

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
125.40

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3342962

Name:
4-(3-carboxypropyl)-8-{[4-(4-phenoxybutoxy)benzoyl]amino}-3,4-dihydro-2H-1,Show More⌵

Mol. Formula:
C30H32N2O8

M.W.:
548.59

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.69

Polar Surface Area:
134.63

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3342961

Name:
4-(3-carboxypropyl)-8-{[4-(3-phenoxypropoxy)benzoyl]amino}-3,4-dihydro-2H-1Show More⌵

Mol. Formula:
C29H30N2O8

M.W.:
534.57

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
134.63

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3342960

Name:
4-(3-carboxypropyl)-8-{[4-(2-phenoxyethoxy)benzoyl]amino}-3,4-dihydro-2H-1,Show More⌵

Mol. Formula:
C28H28N2O8

M.W.:
520.54

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
134.63

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3342959

Name:
4-(3-carboxypropyl)-8-({4-[(5-phenylpentyl)oxy]benzoyl}amino)-3,4-dihydro-2Show More⌵

Mol. Formula:
C31H34N2O7

M.W.:
546.62

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.25

Polar Surface Area:
125.40

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3342958

Name:
4-(3-carboxypropyl)-8-{[4-(3-phenylpropoxy)benzoyl]amino}-3,4-dihydro-2H-1,Show More⌵

Mol. Formula:
C29H30N2O7

M.W.:
518.57

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
125.40

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3342957

Name:
4-(5-carboxypentyl)-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-1,4Show More⌵

Mol. Formula:
C32H36N2O7

M.W.:
560.65

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.64

Polar Surface Area:
125.40

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3342956

Name:
4-(4-carboxybutyl)-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-1,4-Show More⌵

Mol. Formula:
C31H34N2O7

M.W.:
546.62

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.25

Polar Surface Area:
125.40

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3342955

Name:
4-(3-carboxypropyl)-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-1,4Show More⌵

Mol. Formula:
C30H32N2O7

M.W.:
532.59

22 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
125.40

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3342954

Name:
4-(5-carboxypentanoyl)-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-Show More⌵

Mol. Formula:
C32H34N2O8

M.W.:
574.63

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.16

Polar Surface Area:
142.47

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3342953

Name:
4-(4-carboxybutanoyl)-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-1Show More⌵

Mol. Formula:
C31H32N2O8

M.W.:
560.60

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
142.47

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3342952

Name:
4-(3-carboxypropanoyl)-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-Show More⌵

Mol. Formula:
C30H30N2O8

M.W.:
546.58

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
142.47

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3341770

Name:
4-butyryl-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-1,4-benzoxaziShow More⌵

Mol. Formula:
C30H32N2O6

M.W.:
516.59

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.32

Polar Surface Area:
105.17

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3342951

Name:
8-{[4-(4-phenylbutoxy)benzoyl]amino}-4-propionyl-3,4-dihydro-2H-1,4-benzoxaShow More⌵

Mol. Formula:
C29H30N2O6

M.W.:
502.57

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.93

Polar Surface Area:
105.17

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3342950

Name:
4-acetyl-8-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-1,4-benzoxazinShow More⌵

Mol. Formula:
C28H28N2O6

M.W.:
488.54

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
105.17

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3342949

Name:
6-{[4-(4-phenylbutoxy)benzoyl]amino}-3,4-dihydro-2H-1,4-benzoxazine-2-carboShow More⌵

Mol. Formula:
C26H26N2O5

M.W.:
446.50

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
96.89

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.42

DETAILS