Compounds

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
111.62

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4088929

Name:
6-(3-hydroxy-2-(1-hydroxyethyl)-4-oxopyridin-1(4H)-yl)hexyl 5-amino-4-oxopeShow More⌵

Mol. Formula:
C18H29ClN2O6

M.W.:
404.89

12 activity values

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
131.85

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4082543

Name:
5-(4-(2-Ethyl-3-hydroxy-4-oxopyridin-1(4H)-yl)butoxy)-2,5-dioxopentan-1-amiShow More⌵

Mol. Formula:
C16H25ClN2O5

M.W.:
360.84

12 activity values

Type:
Small molecule

AlogP:
0.75

Polar Surface Area:
111.62

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4067704

Name:
5-((6-(3-Hydroxy-2-(methylcarbamoyl)-4-oxopyridin-1(4H)-yl)-hexyl)oxy)-2,5-Show More⌵

Mol. Formula:
C18H28ClN3O6

M.W.:
417.89

9 activity values

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
140.72

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4066692

Name:
5-(2-(2-(2-(2-Ethyl-3-hydroxy-4-oxopyridin-1(4H)-yl)ethoxy)-ethoxy)ethoxy)-Show More⌵

Mol. Formula:
C18H29ClN2O7

M.W.:
420.89

14 activity values

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
130.08

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4060669

Name:
(2-(2-Ethyl-3-hydroxy-4-oxopyridin-1(4H)-yl)ethoxy)-2,5-dioxopentan-1-aminiShow More⌵

Mol. Formula:
C14H21ClN2O5

M.W.:
332.78

10 activity values

Type:
Small molecule

AlogP:
-0.03

Polar Surface Area:
111.62

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA371506

Name:
1,15-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-Show More⌵

Mol. Formula:
C44H46O12

M.W.:
766.84

2 unique targets

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
171.96

HBA:
12

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA384122

Name:
12-(4-benzoylphenethylcarbonyloxy)-2-benzyloxy-1,15-dihydroxy-10,14,17,17-tShow More⌵

Mol. Formula:
C61H62O13

M.W.:
1003.15

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA373152

Name:
2-cyclohexylcarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methShow More⌵

Mol. Formula:
C44H64O12

M.W.:
784.98

Type:
Small molecule

AlogP:
5.86

Polar Surface Area:
171.96

HBA:
12

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA373151

Name:
1,15-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-Show More⌵

Mol. Formula:
C44H48O12

M.W.:
768.86

Type:
Small molecule

AlogP:
4.99

Polar Surface Area:
171.96

HBA:
12

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA371230

Name:
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzyloxy)-1,15-dihydroxy-Show More⌵

Mol. Formula:
C55H54O11

M.W.:
891.03

Type:
Small molecule

AlogP:
8.28

Polar Surface Area:
154.89

HBA:
11

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA383907

Name:
12-(4-benzoylphenethylcarbonyloxy)-2-benzyloxy-1,15-dihydroxy-10,14,17,17-tShow More⌵

Mol. Formula:
C58H58O12

M.W.:
947.09

Type:
Small molecule

AlogP:
8.27

Polar Surface Area:
171.96

HBA:
12

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA193714

Name:
2-benzyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-1Show More⌵

Mol. Formula:
C45H48O11

M.W.:
764.87

Type:
Small molecule

AlogP:
4.94

Polar Surface Area:
165.89

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA274230

Name:
2-benzyloxy-1-hydroxy-10,14,17,17-tetramethyl-4,12,15-tri(methylcarbonyloxyShow More⌵

Mol. Formula:
C46H50O12

M.W.:
794.89

Type:
Small molecule

AlogP:
6.00

Polar Surface Area:
160.96

HBA:
12

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA299041

Name:
1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenShow More⌵

Mol. Formula:
C45H46O12

M.W.:
778.85

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
182.96

HBA:
12

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA409475

Name:
Taxane analogue

Mol. Formula:
C51H48Cl6O16

M.W.:
1129.65

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA58623

Name:
Taxane analogue

Mol. Formula:
C42H44O11

M.W.:
724.80

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
165.89

HBA:
11

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA264890

Name:
Taxane analogue

Mol. Formula:
C48H46Cl6O15

M.W.:
1075.60

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA278218

Name:
1,15-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-Show More⌵

Mol. Formula:
C44H48O12

M.W.:
768.86