Compounds

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
70.05

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA342866

Name:
2-hydroxymethyl-5-isopropyl-6-methyl-(2S,5S,6R)-1,2,3,4,5,6,7,10-octahydro-Show More⌵

Mol. Formula:
C19H25N3O2

M.W.:
327.43

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
68.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA141695

Name:
(10S,13S)-13-Hydroxymethyl-10-isopropyl-7,9-dimethyl-3,9,12-triaza-tricycloShow More⌵

Mol. Formula:
C18H25N3O2

M.W.:
315.42

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
68.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA342147

Name:
2-hydroxymethyl-5-isopropyl-6-methyl-(2S,5S,6S)-1,2,3,4,5,6,7,10-octahydro-Show More⌵

Mol. Formula:
C19H25N3O2

M.W.:
327.43

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
68.36

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

4α-Phorbol 12,13-didecanoate

Name:
Decanoic acid (1aR,1bS,4aS,7aS,7bS,8R,9R,9aS)-9-decanoyloxy-4a,7b-dihydroxyShow More⌵

Mol. Formula:
C40H64O8

M.W.:
672.94

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
7.31

Polar Surface Area:
130.36

HBA:
8

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA431133

Name:
3-(3-Bromo-phenyl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione

Mol. Formula:
C19H13BrN2O2

M.W.:
381.23

Type:
Small molecule

AlogP:
3.51

Polar Surface Area:
51.10

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA293542

Name:
3-(3-Methoxy-phenyl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione

Mol. Formula:
C20H16N2O3

M.W.:
332.36

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
60.33

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA52237

Name:
3-(1-Methyl-1H-indol-3-yl)-4-(3-phenoxy-phenyl)-pyrrole-2,5-dione

Mol. Formula:
C25H18N2O3

M.W.:
394.43

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
60.33

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA52525

Name:
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-ylShow More⌵

Mol. Formula:
C23H18N4O3

M.W.:
398.42

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
99.12

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA54674

Name:
N-{1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3Show More⌵

Mol. Formula:
C24H20N4O3

M.W.:
412.45

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
85.13

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA54028

Name:
3-(1-Methyl-1H-indol-3-yl)-4-(3-nitro-phenyl)-pyrrole-2,5-dione

Mol. Formula:
C19H13N3O4

M.W.:
347.33

Type:
Small molecule

AlogP:
2.65

Polar Surface Area:
94.24

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA54372

Name:
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-ylShow More⌵

Mol. Formula:
C23H17N3O4

M.W.:
399.41

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
93.33

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

CP21R7 (CP21)

Name:
3-(3-Amino-phenyl)-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione

Mol. Formula:
C19H15N3O2

M.W.:
317.35

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
77.12

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

MKC-1

Name:
3-(1-Methyl-1H-indol-3-yl)-4-(1-methyl-6-nitro-1H-indol-3-yl)-pyrrole-2,5-dShow More⌵

Mol. Formula:
C22H16N4O4

M.W.:
400.39

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
99.17

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA301323

Name:
3-(5-Methanesulfinyl-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-pyrShow More⌵

Mol. Formula:
C23H19N3O3S

M.W.:
417.49

Type:
Small molecule

AlogP:
2.97

Polar Surface Area:
79.09

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA298537

Name:
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-ylShow More⌵

Mol. Formula:
C23H18N4O3

M.W.:
398.42

Type:
Small molecule

AlogP:
2.34

Polar Surface Area:
99.12

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA299840

Name:
N-{1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3Show More⌵

Mol. Formula:
C24H20N4O3

M.W.:
412.45

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
85.13

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA301138

Name:
3-Benzofuran-3-yl-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione

Mol. Formula:
C21H14N2O3

M.W.:
342.35

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
64.24

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA299953

Name:
3-Indol-1-yl-4-(1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione

Mol. Formula:
C21H15N3O2

M.W.:
341.37