Compounds

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
84.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3976963

Name:
10-Bromo-4-methoxy-3-methylcanthin-5,6-dione

Mol. Formula:
C16H11BrN2O3

M.W.:
359.18

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
52.71

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3968442

Name:
10-Bromo-3-methyl-canthin-5,6-dione

Mol. Formula:
C15H9BrN2O2

M.W.:
329.15

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
43.48

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3955092

Name:
1-Ethyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid

Mol. Formula:
C14H16N2O2

M.W.:
244.29

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
65.12

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3948971

Name:
3-Methoxycarbonyl-1-methyl-1,2,3,4-tetrahydro-beta-carboline

Mol. Formula:
C14H16N2O2

M.W.:
244.29

8 activity values

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
54.12

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.75

DETAILS

ALA3922463

Name:
8,10-Dibromo-4-methoxy-3-methyl-canthin-5,6-dione

Mol. Formula:
C16H10Br2N2O3

M.W.:
438.07

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
52.71

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3906269

Name:
8,10-Dibromo-3-methyl-canthin-5,6-dione

Mol. Formula:
C15H8Br2N2O2

M.W.:
408.05

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
43.48

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3905356

Name:
Beta-carboline-2-oxide

Mol. Formula:
C11H8N2O

M.W.:
184.20

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
42.73

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.42

DETAILS

ALA3903677

Name:
(2R,5S,7R)-N8-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-Show More⌵

Mol. Formula:
C28H32ClF7N4O2

M.W.:
625.03

Type:
Small molecule

AlogP:
6.10

Polar Surface Area:
78.67

HBA:
3

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

Orvepitant

Name:
ORVEPITANT

Mol. Formula:
C31H35F7N4O2

M.W.:
628.63

42 activity values

11 unique targets

Type:
Small molecule

AlogP:
6.80

Polar Surface Area:
47.10

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA1161176

Name:
4,6-di[2-Methyl-4,5-dihydro-1H-imidazole]-Methyl-2-(2-p-tolyl-vinyl)-imidazShow More⌵

Mol. Formula:
C21H20N6

M.W.:
356.43

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
66.08

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1161167

Name:
4,6-di[Pyrrolidin-1-yl-ethylidene-ammonium]-Methyl-2-(2-p-tolyl-vinyl)-imidShow More⌵

Mol. Formula:
C25H28N6

M.W.:
412.54

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
71.48

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA1161157

Name:
6,4-di[1-Pyrrolidin-1-yl-ethylidene-ammonium]-Propenyl-2-(4-propenyl-phenylShow More⌵

Mol. Formula:
C27H30N6

M.W.:
438.58

Type:
Small molecule

AlogP:
5.17

Polar Surface Area:
71.48

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA1161156

Name:
6,4-di[1-Morpholin-4-yl-ethylidene-ammonium]Propenyl-2-(4-propenyl-phenyl)-Show More⌵

Mol. Formula:
C27H30N6O2

M.W.:
470.58

Type:
Small molecule

AlogP:
3.65

Polar Surface Area:
89.94

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA1161154

Name:
6,4-di[guanylhydrazones]-Propenyl-2-(4-propenyl-phenyl)-imidazo[1,2-a]pyridShow More⌵

Mol. Formula:
C29H34N10

M.W.:
522.66

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
120.26

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA1161146

Name:
4,6-di[Pyrrolidin-1-yl-ethylidene-ammonium]-Methyl-2-p-tolyl-imidazo[1,2-a]Show More⌵

Mol. Formula:
C23H26N6

M.W.:
386.50

Type:
Small molecule

AlogP:
3.84

Polar Surface Area:
71.48

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1161145

Name:
4,6-di[N-Isopropyl-acetamidine]-Methyl-2-(2-p-tolyl-vinyl)-imidazo[1,2-a]pyShow More⌵

Mol. Formula:
C23H28N6

M.W.:
388.52

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
89.06

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1161137

Name:
6,4-di[(Methyl-piperazin-1-yl)-ethylidene-ammonium)] Propenyl-2-(4-propenylShow More⌵

Mol. Formula:
C29H36N8

M.W.:
496.66

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
77.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA523156

Name:
2-(R)-(4-Fluoro-2-methylphenyl)piperazine-1-carboxylic Acid [1-(S)-(3,5-BisShow More⌵

Mol. Formula:
C23H24F7N3O

M.W.:
491.45

Type:
Small molecule

AlogP:
5.93

Polar Surface Area:
35.58

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA489924

Name:
2-(R)-4-Fluoro-2-methylphenyl)piperazine-1-carboxylic Acid [1-(R)-(3,5-Bis-Show More⌵

Mol. Formula:
C25H28F7N3O3

M.W.:
551.50