Compounds

ALA380463

Name:
2-amino-4-methyl-N-(naphthalen-2-yl)pentanamide

Mol. Formula:
C16H20N2O

M.W.:
256.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
55.12

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA203722

Name:
3-iodo-7-(8-iodo-10-phenyl-5,10-dihydro-phenazin-2-ylamino)-5-phenyl-phenazShow More⌵

Mol. Formula:
C36H24I2N5+

M.W.:
780.43

13 activity values

9 unique targets

Type:
Small molecule

AlogP:
10.14

Polar Surface Area:
44.07

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA425403

Name:
N-methyl-N'-9-phenanthrylimidodicarbonimidic diamide

Mol. Formula:
C17H17N5

M.W.:
291.36

11 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
88.79

HBA:
1

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA317067

Name:
(S)-2-[(R)-2-(2-{[(R)-4-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,Show More⌵

Mol. Formula:
C40H59N5O10

M.W.:
769.94

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
220.54

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA87923

Name:
(R)-2-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,8-trimethyl-10-pheShow More⌵

Mol. Formula:
C34H48N4O9

M.W.:
656.78

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.43

Polar Surface Area:
191.44

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA317068

Name:
(R)-2-((4E,6E)-(2S,3S,8S,9S)-3-Amino-9-methoxy-2,6,8-trimethyl-10-phenyl-deShow More⌵

Mol. Formula:
C32H46N4O8

M.W.:
614.74

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
188.36

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA327726

Name:
(R)-2-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,8-trimethyl-10-pheShow More⌵

Mol. Formula:
C30H45N3O6

M.W.:
543.71

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.05

Polar Surface Area:
114.04

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA321558

Name:
(S)-2-[(R)-2-(2-{[(R)-4-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,Show More⌵

Mol. Formula:
C39H59N5O10

M.W.:
757.93

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
220.54

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA329271

Name:
(R)-2-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,8-trimethyl-10-pheShow More⌵

Mol. Formula:
C29H43N3O6

M.W.:
529.68

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
125.04

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA98772

Name:
(R)-2-((4E,6E)-(2S,3S,8S,9S)-3-Amino-9-methoxy-2,6,8-trimethyl-10-phenyl-deShow More⌵

Mol. Formula:
C31H46N4O8

M.W.:
602.73

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
188.36

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA100202

Name:
(R)-2-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,8-trimethyl-10-pheShow More⌵

Mol. Formula:
C33H48N4O9

M.W.:
644.77

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
191.44

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA416976

Name:
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahShow More⌵

Mol. Formula:
C26H46O9

M.W.:
502.65

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
131.75

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA40779

Name:
Hexadecanoic acid (R)-2-hydroxy-2-((5S,8R)-2-isopropoxy-6,9-dioxo-1,7-dioxaShow More⌵

Mol. Formula:
C28H48O8

M.W.:
512.68

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
108.36

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

Microcystin-LR

Name:
8-[3-amino(imino)methylaminopropyl]-15-isobutyl-5-[6-methoxy-3,5-dimethyl-7Show More⌵

Mol. Formula:
C49H74N10O12

M.W.:
995.19

55 activity values

22 unique targets

Type:
Small molecule

AlogP:
0.83

Polar Surface Area:
340.64

HBA:
11

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.04

DETAILS