Compounds

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
49.69

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1834571

Name:
3-(1-Methyl-1H-indol-5-yl)-1-(1-methyl-1H-indol-3-yl)-propenone

Mol. Formula:
C21H18N2O

M.W.:
314.39

4 activity values

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
26.93

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA1834570

Name:
1,3-Bis-(1-methyl-1H-indol-3-yl)-propenone

Mol. Formula:
C21H18N2O

M.W.:
314.39

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
26.93

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA1834569

Name:
1-Methyl-3-[3-(2,4,6-trimethoxy-phenyl)-acryloyl]-1Hindole-5-carboxylic aciShow More⌵

Mol. Formula:
C22H21NO6

M.W.:
395.41

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
86.99

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1834568

Name:
1-(5-Methoxy-1-methyl-1H-indol-3-yl)-3-(2,4,6-trimethoxy-phenyl)-propenone

Mol. Formula:
C22H23NO5

M.W.:
381.43

14 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
58.92

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1834567

Name:
1-(1-Methyl-1H-indol-3-yl)-3-(3,4,5-trimethoxy-phenyl)-propenone

Mol. Formula:
C21H21NO4

M.W.:
351.40

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
49.69

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1834566

Name:
1-(1-Methyl-1H-indol-3-yl)-3-(2,4,6-trimethoxy-phenyl)-propenone

Mol. Formula:
C21H21NO4

M.W.:
351.40

14 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.10

Polar Surface Area:
49.69

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA1834565

Name:
3-(2,6-Dimethoxy-phenyl)-1-(1-methyl-1H-indol-3-yl)-propenone

Mol. Formula:
C20H19NO3

M.W.:
321.38

9 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
40.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1834564

Name:
3-(2,4-Dimethoxy-phenyl)-1-(1-methyl-1H-indol-3-yl)-propenone

Mol. Formula:
C20H19NO3

M.W.:
321.38

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
40.46

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1834563

Name:
1-(1-Methyl-1H-indol-3-yl)-3-[2-(4-methyl-piperazin-1-yl)-phenyl]-propenone

Mol. Formula:
C23H25N3O

M.W.:
359.47

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
28.48

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1834562

Name:
1-(1-Methyl-1H-indol-3-yl)-3-[4-(4-methyl-piperazin-1-yl)-phenyl]-propenone

Mol. Formula:
C23H25N3O

M.W.:
359.47

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
28.48

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1834561

Name:
3-(2,6-Dichloro-phenyl)-1-(1-methyl-1H-indol-3-yl)-propenone

Mol. Formula:
C18H13Cl2NO

M.W.:
330.21

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
22.00

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1834560

Name:
3-(2-Fluoro-phenyl)-1-(1-methyl-1H-indol-3-yl)-propenone

Mol. Formula:
C18H14FNO

M.W.:
279.31

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
22.00

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1834559

Name:
1-(1-Methyl-1H-indol-3-yl)-3-phenyl-propenone

Mol. Formula:
C18H15NO

M.W.:
261.32

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
22.00

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA609689

Name:
7-bromo-9-nitrocryptolepine hydrochloride

Mol. Formula:
C16H11BrClN3O2

M.W.:
392.64

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
61.12

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA609688

Name:
7-bromo-8-nitrocryptolepine hydrochloride

Mol. Formula:
C16H11BrClN3O2

M.W.:
392.64

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
61.12

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA609687

Name:
8-chloro-9-nitrocryptolepine hydrochloride

Mol. Formula:
C16H11Cl2N3O2

M.W.:
348.19

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
61.12

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA609686

Name:
8-chloro-7-nitrocryptolepine hydrochloride

Mol. Formula:
C16H11Cl2N3O2

M.W.:
348.19

2 activity values

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
61.12

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA609685

Name:
2-fluoro-7,9-dinitrocryptolepine hydrochloride

Mol. Formula:
C16H10ClFN4O4

M.W.:
376.73

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
104.26

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA609430

Name:
2-fluoro-9-nitrocryptolepine hydrochloride

Mol. Formula:
C16H11ClFN3O2

M.W.:
331.73