Compounds

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
37.38

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1289858

Name:
1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Mol. Formula:
C18H18N2O

M.W.:
278.36

11 activity values

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
37.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1289752

Name:
1-(naphthalen-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Mol. Formula:
C21H18N2

M.W.:
298.39

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
27.82

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1289751

Name:
6-methoxy-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Mol. Formula:
C18H18N2O

M.W.:
278.36

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
37.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1289647

Name:
2-(5-methoxy-1H-indol-3-yl)-2-oxo-N-phenylacetamide

Mol. Formula:
C17H14N2O3

M.W.:
294.31

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
71.19

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1289646

Name:
2-(5-hydroxy-1H-indol-3-yl)-2-oxo-N-phenylacetamide

Mol. Formula:
C16H12N2O3

M.W.:
280.28

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
82.19

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1288871

Name:
1-phenyl-4,9-dihydro-3H-pyrido[3,4-b]indole

Mol. Formula:
C17H14N2

M.W.:
246.31

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
28.15

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1288870

Name:
1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol

Mol. Formula:
C17H16N2O

M.W.:
264.33

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
48.05

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1288806

Name:
6-methoxy-1-pentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Mol. Formula:
C17H24N2O

M.W.:
272.39

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
37.05

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA1288805

Name:
1-pentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Mol. Formula:
C16H22N2

M.W.:
242.37

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
27.82

HBA:
1

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1288785

Name:
2-(2-methyl-1H-indol-3-yl)-2-oxoacetic acid

Mol. Formula:
C11H9NO3

M.W.:
203.20

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
70.16

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1288745

Name:
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetic acid

Mol. Formula:
C11H9NO4

M.W.:
219.20

Type:
Small molecule

AlogP:
1.44

Polar Surface Area:
79.39

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1288744

Name:
2-(5-hydroxy-1H-indol-3-yl)-2-oxoacetic acid

Mol. Formula:
C10H7NO4

M.W.:
205.17

Type:
Small molecule

AlogP:
1.14

Polar Surface Area:
90.39

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1270044

Name:
(2-Bromo-4,5-dihydroxybenzyl)(2,3-dibromo-4,5-dihydroxybenzyl)ether

Mol. Formula:
C14H11Br3O5

M.W.:
498.95

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
90.15

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1270043

Name:
2,2',3-Tribromo-4,4',5,5'-tetrahydroxybibenzyl

Mol. Formula:
C14H11Br3O4

M.W.:
482.95

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
80.92

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1269936

Name:
(3-Bromo-4,5-dihydroxyphenyl)(2,3-dibromo-4,5-dihydroxyphenyl)methanone

Mol. Formula:
C13H7Br3O5

M.W.:
482.91

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
97.99

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1269935

Name:
Bis(2,3-dibromo-4,5-dihydroxyphenyl)ether

Mol. Formula:
C12H6Br4O5

M.W.:
549.79

Type:
Small molecule

AlogP:
5.35

Polar Surface Area:
90.15

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1269461

Name:
Bis(3,4-dihydroxybenzyl)ether

Mol. Formula:
C14H14O5

M.W.:
262.26

Type:
Small molecule

AlogP:
2.23

Polar Surface Area:
90.15

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1269460

Name:
2,2'-Dibromo-4,4',5,5'-tetrahydroxybibenzyl

Mol. Formula:
C14H12Br2O4

M.W.:
404.05