Compounds

Type:
Small molecule

AlogP:
10.12

Polar Surface Area:
127.20

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3341959

Name:
2-((((1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(2-carboxybenzoyloxy)-1,Show More⌵

Mol. Formula:
C46H58O8

M.W.:
738.96

1 activity values

Type:
Small molecule

AlogP:
10.12

Polar Surface Area:
127.20

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3341958

Name:
5-hydroxy-1,7-dip-tolylhepta-1,4,6-trien-3-one

Mol. Formula:
C21H20O2

M.W.:
304.39

1 activity values

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3222140

Name:
2,2'-((4R,10S,13S,16S,19S,22S,25S,31R)-31-acetamido-25-(3-amino-3-oxopropylShow More⌵

Mol. Formula:
C40H64N12O16S2

M.W.:
1033.15

2 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

T-5224

Name:
3-(5-(4-(cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-hydroxybenzo[d]isoxazol-6-Show More⌵

Mol. Formula:
C29H27NO8

M.W.:
517.53

83 activity values

17 unique targets

Type:
Small molecule

AlogP:
5.39

Polar Surface Area:
139.32

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA380121

Name:
3-[5-(4-isobutoxybenzoyl)-2-propoxyphenyl]propionic acid

Mol. Formula:
C23H28O5

M.W.:
384.47

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA203468

Name:
bis(4-isobutoxyphenyl)methanone

Mol. Formula:
C21H26O3

M.W.:
326.44

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
35.53

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA426838

Name:
3-(5-benzoyl-2-isobutoxyphenyl)propionic acid

Mol. Formula:
C20H22O4

M.W.:
326.39

Type:
Small molecule

AlogP:
3.97

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA198296

Name:
3-[3-(4-isobutoxybenzoyl)phenyl]propionic acid

Mol. Formula:
C20H22O4

M.W.:
326.39

Type:
Small molecule

AlogP:
3.97

Polar Surface Area:
63.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA199325

Name:
3-[2-isobutoxy-5-(3-isobutoxybenzoyl)phenyl]propionic acid

Mol. Formula:
C24H30O5

M.W.:
398.50

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA200061

Name:
3-[2-isobutoxy-5-(4-isobutoxybenzoyl)phenyl]propionic acid

Mol. Formula:
C24H30O5

M.W.:
398.50

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA426477

Name:
(R)-8-(3-methylbutylidene)-4-(5-methylhexanoyl)-1-thia-4-aza-spiro[4.5]decaShow More⌵

Mol. Formula:
C21H35NO3S

M.W.:
381.58

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
57.61

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA371446

Name:
(R)-4-(4-methylpentanoyl)-8-(4-methylpentylidene)-1-thia-4-azaspiro[4.5]decShow More⌵

Mol. Formula:
C21H35NO3S

M.W.:
381.58

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
57.61

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA199720

Name:
3-[2-isobutoxy-5-(4-isobutoxybenzoyl)phenyl]propionamide

Mol. Formula:
C24H31NO4

M.W.:
397.52

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
78.62

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA199887

Name:
3-[5-(4-benzyloxybenzoyl)-2-isobutoxyphenyl]propionic acid

Mol. Formula:
C27H28O5

M.W.:
432.52

Type:
Small molecule

AlogP:
5.55

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA200031

Name:
3-[2-benzyloxy-5-(4-isobutoxybenzoyl)phenyl]propionic acid

Mol. Formula:
C27H28O5

M.W.:
432.52

Type:
Small molecule

AlogP:
5.55

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA201079

Name:
3-[2-isobutoxy-5-(4-propoxybenzoyl)phenyl]propionic acid

Mol. Formula:
C23H28O5

M.W.:
384.47

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA361067

Name:
(S)-3-{(S)-2-[(S)-2-((S)-2-{(S)-2-[(S)-2-(2-Amino-acetylamino)-4-carbamoyl-Show More⌵

Mol. Formula:
C35H57N9O14

M.W.:
827.89

Type:
Protein

AlogP:
-3.69

Polar Surface Area:
384.71

HBA:
12

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA186393

Name:
(S)-3-{(S)-2-[(S)-2-(2-Amino-acetylamino)-4-carbamoyl-butyrylamino]-4-methyShow More⌵

Mol. Formula:
C32H54N10O13

M.W.:
786.84

Type:
Protein

AlogP:
-5.22

Polar Surface Area:
390.50

HBA:
12

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA186178

Name:
(S)-3-{2-[(S)-2-((S)-2-{(S)-2-[(S)-2-(2-Amino-acetylamino)-4-carbamoyl-butyShow More⌵

Mol. Formula:
C31H51N9O14

M.W.:
773.80