Compounds

ALA2112450

Name:
7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-pentyl)-cyclopentyl]-hept-5-enoic acShow More⌵

Mol. Formula:
C26H38O5

M.W.:
430.59

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

17-phenyl trinor PGF2α isopropyl ester

Name:
7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-pentyl)-cyclopentyl]-hept-5-enoic acShow More⌵

Mol. Formula:
C26H38O5

M.W.:
430.59

13 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
86.99

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA367217

Name:
(S)-2-(2-Hydroxy-3-methoxy-phenyl)-4-methyl-4,5-dihydro-thiazole-4-carboxylShow More⌵

Mol. Formula:
C12H13NO4S

M.W.:
267.31

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
79.12

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA178046

Name:
(S)-2-(2,3-Dihydroxy-phenyl)-4-methyl-4,5-dihydro-thiazole-4-carboxylic aciShow More⌵

Mol. Formula:
C11H11NO4S

M.W.:
253.28

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
90.12

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA348194

Name:
N*4*-(3,4-Dimethoxy-naphthalen-1-yl)-pentane-1,4-diamine

Mol. Formula:
C17H24N2O2

M.W.:
288.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
56.51

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA149703

Name:
N*1*-(7-Bromo-3,4-dimethoxy-naphthalen-1-yl)-pentane-1,4-diamine

Mol. Formula:
C17H23BrN2O2

M.W.:
367.29

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
56.51

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA148495

Name:
N*4*-(3,4-Dimethoxy-naphthalen-1-yl)-N*1*,N*1*-diethyl-pentane-1,4-diamine

Mol. Formula:
C21H32N2O2

M.W.:
344.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.78

Polar Surface Area:
33.73

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA149126

Name:
N*1*-(3,4-Dimethoxy-naphthalen-1-yl)-pentane-1,4-diamine

Mol. Formula:
C17H24N2O2

M.W.:
288.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
56.51

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA149125

Name:
N*4*-(3,4-Dimethoxy-naphthalen-1-yl)-hexane-1,4-diamine

Mol. Formula:
C18H26N2O2

M.W.:
302.42

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.79

Polar Surface Area:
56.51

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA341692

Name:
Decanoic acid 3-(4-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-ylShow More⌵

Mol. Formula:
C38H50F2N2O3

M.W.:
620.83

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
8.50

Polar Surface Area:
42.01

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA133078

Name:
(S)-2-(Cyclohexanecarbonyl-amino)-3-methyl-pentanoic acid

Mol. Formula:
C13H23NO3

M.W.:
241.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA339183

Name:
(S)-(2-Hydroxy-benzoylamino)-phenyl-acetic acid

Mol. Formula:
C15H13NO4

M.W.:
271.27

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
86.63

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA132534

Name:
(S)-6-Amino-2-(cyclohexanecarbonyl-amino)-hexanoic acid

Mol. Formula:
C13H24N2O3

M.W.:
256.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
92.42

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA135927

Name:
(S)-2-(Cyclohexanecarbonyl-amino)-3-(4-hydroxy-phenyl)-propionic acid

Mol. Formula:
C16H21NO4

M.W.:
291.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.08

Polar Surface Area:
86.63

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA136033

Name:
(S)-(Cycloheptanecarbonyl-amino)-phenyl-acetic acid

Mol. Formula:
C16H21NO3

M.W.:
275.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA136032

Name:
(S)-(2-Cyclohexyl-acetylamino)-phenyl-acetic acid

Mol. Formula:
C16H21NO3

M.W.:
275.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA135966

Name:
(S)-Benzoylamino-phenyl-acetic acid

Mol. Formula:
C15H13NO3

M.W.:
255.27

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.24

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA337513

Name:
(S)-2-(Cyclohexanecarbonyl-amino)-5-guanidino-pentanoic acid

Mol. Formula:
C13H24N4O3

M.W.:
284.36

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.40

Polar Surface Area:
128.30

HBA:
3

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA135786

Name:
(S)-(3-Cyclohexyl-propionylamino)-phenyl-acetic acid

Mol. Formula:
C17H23NO3

M.W.:
289.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA135331

Name:
(S)-2-(Cyclohexanecarbonyl-amino)-5-ureido-pentanoic acid

Mol. Formula:
C13H23N3O4

M.W.:
285.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.58

Polar Surface Area:
121.52

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.51

DETAILS