Compounds

Type:
Small molecule

AlogP:
6.13

Polar Surface Area:
176.89

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA115317

Name:
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-9-carboxShow More⌵

Mol. Formula:
C37H54O11

M.W.:
674.83

7 activity values

Type:
Small molecule

AlogP:
6.79

Polar Surface Area:
165.89

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

Reveromycin A

Name:
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-9-carboxShow More⌵

Mol. Formula:
C36H52O11

M.W.:
660.80

17 activity values

Type:
Small molecule

AlogP:
6.13

Polar Surface Area:
176.89

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA115260

Name:
Succinic acid (2S,3R,6S,8R,9S)-3-butyl-2-((1E,3E)-4-carboxy-3-methyl-buta-1Show More⌵

Mol. Formula:
C38H56O11

M.W.:
688.86

10 activity values

Type:
Small molecule

AlogP:
6.31

Polar Surface Area:
154.89

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA327131

Name:
(2E,6E,8E)-(4S,5S)-10-[(2R,3S,6S,8S,9R)-9-Butyl-8-((1E,3E)-4-carboxy-3-methShow More⌵

Mol. Formula:
C34H52O8S

M.W.:
620.85

11 activity values

Type:
Small molecule

AlogP:
7.06

Polar Surface Area:
122.52

HBA:
7

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA326691

Name:
(2E,6E,8E)-(4S,5S)-10-[(2R,3S,6S,8S,9R)-9-Butyl-8-((1E,3E)-4-methoxycarbonyShow More⌵

Mol. Formula:
C35H54O8S

M.W.:
634.88

Type:
Small molecule

AlogP:
7.15

Polar Surface Area:
111.52

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA112182

Name:
Succinic acid (2S,3R,6S,8R,9S)-3-butyl-2-((1E,3E)-4-carboxy-buta-1,3-dienylShow More⌵

Mol. Formula:
C36H52O11

M.W.:
660.80

9 activity values

Type:
Small molecule

AlogP:
5.83

Polar Surface Area:
165.89

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA321686

Name:
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-2-((1E,3E)-4-carboxy-buta-1,3-Show More⌵

Mol. Formula:
C36H52O11

M.W.:
660.80

8 activity values

Type:
Small molecule

AlogP:
5.83

Polar Surface Area:
165.89

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA324327

Name:
Succinic acid (2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-9-carboxy-6-hyShow More⌵

Mol. Formula:
C37H54O11

M.W.:
674.83

8 activity values

Type:
Small molecule

AlogP:
5.92

Polar Surface Area:
154.89

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA332420

Name:
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-9-carboxShow More⌵

Mol. Formula:
C36H52O11

M.W.:
660.80

7 activity values

Type:
Small molecule

AlogP:
5.83

Polar Surface Area:
165.89

HBA:
9

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA115949

Name:
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-8-((6S,7S)-9-carboxy-6-hydroxyShow More⌵

Mol. Formula:
C36H62O11

M.W.:
670.88

Type:
Small molecule

AlogP:
6.96

Polar Surface Area:
176.89

HBA:
8

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA115057

Name:
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-6-tert-bShow More⌵

Mol. Formula:
C40H62O11Si

M.W.:
747.01

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA115953

Name:
(2E,6E,8E)-(4S,5S)-10-[(2R,3S,6S,8S,9R)-9-Butyl-8-((1E,3E)-4-carboxy-3-methShow More⌵

Mol. Formula:
C32H48O8

M.W.:
560.73

6 activity values

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
133.52

HBA:
6

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA114741

Name:
(2E,6E,8E)-(4S,5S)-10-[(2R,5S,7R,8S)-2-Butyl-2-((2E,4E)-(S)-5-carboxy-1-hydShow More⌵

Mol. Formula:
C32H48O8

M.W.:
560.73

Type:
Small molecule

AlogP:
5.72

Polar Surface Area:
133.52

HBA:
6

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA114859

Name:
(2E,6E,8E)-(4S,5S)-10-[(2R,3S,6S,8S,9R)-9-Butyl-8-((1E,3E)-4-carboxy-3-methShow More⌵

Mol. Formula:
C33H50O8

M.W.:
574.76

10 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.37

Polar Surface Area:
122.52

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA115939

Name:
(2E,6E,8E)-(4S,5S)-10-[(2R,5S,7R,8S)-2-Butyl-2-((2E,4E)-(S)-5-carboxy-1-metShow More⌵

Mol. Formula:
C33H50O8

M.W.:
574.76

Type:
Small molecule

AlogP:
6.37

Polar Surface Area:
122.52

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA115081

Name:
Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-6-hydroxShow More⌵

Mol. Formula:
C37H54O11

M.W.:
674.83

10 activity values

Type:
Small molecule

AlogP:
5.92

Polar Surface Area:
154.89

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA324768

Name:
Succinic acid (2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-6-hydroxy-9-meShow More⌵

Mol. Formula:
C39H58O11

M.W.:
702.88

Type:
Small molecule

AlogP:
6.40

Polar Surface Area:
143.89

HBA:
11

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA114949

Name:
Succinic acid mono-[(2S,3R,6S,8R,9S)-8-((2E,4E,8E)-(6S,7S)-6-acetoxy-9-carbShow More⌵

Mol. Formula:
C38H54O12

M.W.:
702.84

14 activity values