Compounds

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
98.74

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4281918

Name:
N-(2-(cyclohexylamino)-2-oxoethyl)-N-(4-(hydroxycarbamoyl)benzyl)-4-methylbShow More⌵

Mol. Formula:
C24H29N3O4

M.W.:
423.51

12 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
98.74

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4278144

Name:
N-(2-(cyclohexylamino)-2-oxoethyl)-N-(4-(hydroxycarbamoyl)benzyl)-3-methylbShow More⌵

Mol. Formula:
C24H29N3O4

M.W.:
423.51

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
98.74

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2442162

Name:
4-(4-{[2',3',4',6'-Tetra-O-acetyl-D-glucopyranosyl)oxymethyl}-5-iodo-1-H-1,Show More⌵

Mol. Formula:
C23H27IN4O12S

M.W.:
710.46

2 unique targets

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
214.53

HBA:
15

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA2442161

Name:
(2S,3R,4S,5S,6S)-2-((5-iodo-1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl)metShow More⌵

Mol. Formula:
C22H25IN4O11S2

M.W.:
712.50

2 unique targets

Type:
Small molecule

AlogP:
0.45

Polar Surface Area:
205.30

HBA:
15

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA2436437

Name:
25-(acetyloxy)-2-(beta-D-glucopyranosyloxy)-3,16,20-trihydroxy-9-methyl-19-Show More⌵

Mol. Formula:
C38H60O12

M.W.:
708.89

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
203.44

HBA:
12

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA2332124

Name:
(+)-Pseudoceralidinone A

Mol. Formula:
C14H18Br2N2O3

M.W.:
422.12

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
50.80

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA2332123

Name:
(+)-Aplysamine 7

Mol. Formula:
C23H28Br3N3O5

M.W.:
666.21

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
103.62

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA2332122

Name:
Fostularin 2

Mol. Formula:
C22H21Br4N3O8

M.W.:
775.04

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
147.94

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA2332121

Name:
Fostularin 3

Mol. Formula:
C31H30Br6N4O11

M.W.:
1114.02

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2208229

Name:
rel-Neamphamide B

Mol. Formula:
C71H119N19O21

M.W.:
1574.85

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2208228

Name:
rel-Neamphamide C

Mol. Formula:
C71H118N18O22

M.W.:
1575.83

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2096849

Name:
(R)-N-(1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl)-4-(dimethylamiShow More⌵

Mol. Formula:
C24H32N4O4

M.W.:
440.54

Type:
Small molecule

AlogP:
2.62

Polar Surface Area:
110.77

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA2088136

Name:
(3S,8S,9S,10R,13S,14S,16S,17R)-17-((2S,3S,6R)-3,7-dihydroxy-6-methylheptan-Show More⌵

Mol. Formula:
C27H46O4

M.W.:
434.66

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
80.92

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2088135

Name:
(23R,24S)-16-O-beta-D-glucopyranosyloxy-23,24-dihydroxy-6-oxo-5alpha-cholesShow More⌵

Mol. Formula:
C45H76O20

M.W.:
937.08

Type:
Small molecule

AlogP:
-2.97

Polar Surface Area:
335.44

HBA:
20

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2088134

Name:
(23R,24S)-24-O-beta-D-fucopyranosyloxy-16beta,23-dihydroxy-6-oxo-5alpha-choShow More⌵

Mol. Formula:
C45H76O19

M.W.:
921.08

Type:
Small molecule

AlogP:
-1.94

Polar Surface Area:
315.21

HBA:
19

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2088133

Name:
(23R,24S)-16beta,23,24-trihydroxy-6-oxo-5alpha-cholestan-3beta-yl-O-beta-D-Show More⌵

Mol. Formula:
C39H66O15

M.W.:
774.94

Type:
Small molecule

AlogP:
-0.79

Polar Surface Area:
256.29

HBA:
15

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA2088132

Name:
(3S,8S,9S,10R,13S,14S,16S,17R)-17-((2S,3R,6R)-3,7-dihydroxy-6-methylheptan-Show More⌵

Mol. Formula:
C27H46O4

M.W.:
434.66

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
80.92

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2088131

Name:
(23R,24S)-16-O-beta-Dglucopyranosyloxy-6beta,23,24-trihydroxy-5alpha-cholesShow More⌵

Mol. Formula:
C45H78O20

M.W.:
939.10