Compounds

ALA5277596

Name:
N-(3-acetylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide

Mol. Formula:
C19H14N2O5

M.W.:
350.33

Type:
---

AlogP:
4.31

Polar Surface Area:
102.45

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA5290216

Name:
9-ethyl-3-(5-phenyl-1H-1,2,3-triazol-1-yl)-9H-carbazole

Mol. Formula:
C22H18N4

M.W.:
338.41

Type:
---

AlogP:
5.06

Polar Surface Area:
35.64

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

EHop-016

Name:
N4-(9-ethyl-9H-carbazol-3-yl)-N2-(3-morpholinopropyl)pyrimidine-2,4-diamine

Mol. Formula:
C25H30N6O

M.W.:
430.56

66 activity values

13 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
67.24

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3237582

Name:
N6-(2-(5-(dimethylamino)pentan-2-ylamino)-6-methylpyrimidin-4-yl)-2-methylqShow More⌵

Mol. Formula:
C22H31N7

M.W.:
393.54

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
91.99

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3218628

Name:
3-(2-hydroxy-3,4-dimethylphenyl)-N-(4-(piperidin-1-ylsulfonyl)phenyl)-1H-pyShow More⌵

Mol. Formula:
C23H26N4O4S

M.W.:
454.55

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
115.39

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3218627

Name:
3-(2-hydroxy-3,4-dimethylphenyl)-N-(4-(3-methylpiperidin-1-ylsulfonyl)phenyShow More⌵

Mol. Formula:
C24H28N4O4S

M.W.:
468.58

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
115.39

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

EHT 1864

Name:
2-(morpholinomethyl)-5-(5-(7-(trifluoromethyl)quinolin-4-ylthio)pentyloxy)-Show More⌵

Mol. Formula:
C25H29Cl2F3N2O4S

M.W.:
581.48

29 activity values

8 unique targets

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
64.80

HBA:
7

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3113208

Name:
N6-[2-[[4-(diethylamino)-1-methylbutyl]amino]-6-methyl-4-pyrimidinyl]-2-metShow More⌵

Mol. Formula:
C24H36ClN7

M.W.:
458.05

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
91.99

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA610247

Name:
1-(3-(1,3-dihydroxy-1-(4-nitrophenyl)propan-2-ylamino)-5,5-dimethylcyclohexShow More⌵

Mol. Formula:
C22H32ClN3O4

M.W.:
437.97

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.92

Polar Surface Area:
98.64

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA574200

Name:
((2S,3R,4S,5S)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-dihydroxytetrahydrofShow More⌵

Mol. Formula:
C10H15N5O11P2

M.W.:
443.20

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
-2.45

Polar Surface Area:
252.57

HBA:
12

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA576003

Name:
3-(3,4-Dihydroxy-phenyl)-6,7-dihydroxy-1-methyl-isoquinolinium chloride

Mol. Formula:
C16H14ClNO4

M.W.:
319.74

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
93.81

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA578040

Name:
3-(3,4-Dihydroxy-phenyl)-6,7-dihydroxy-1,2-dimethyl-isoquinolinium chloride

Mol. Formula:
C17H16ClNO4

M.W.:
333.77

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
84.80

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA572920

Name:
3-(3,4-Dichloro-phenyl)-6,7-dimethoxy-1-methyl-isoquinolinium chloride

Mol. Formula:
C18H16Cl3NO2

M.W.:
384.69

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.53

Polar Surface Area:
31.35

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA572919

Name:
3-(3-Acetyl-phenyl)-6,7-dimethoxy-1,2-dimethyl-isoquinolinium chloride

Mol. Formula:
C21H22ClNO3

M.W.:
371.86

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
39.41

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA574909

Name:
3-(3-Acetyl-phenyl)-6,7-dimethoxy-1-methyl-isoquinolinium chloride

Mol. Formula:
C20H20ClNO3

M.W.:
357.84

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.43

Polar Surface Area:
48.42

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA583569

Name:
3-(3,4-Dihydroxy-phenyl)-6,7-dimethoxy-1,2-dimethyl-isoquinolinium chloride

Mol. Formula:
C19H20ClNO4

M.W.:
361.83

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
62.80

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA575102

Name:
3-Benzo[1,3]dioxol-5-yl-6,7-dimethoxy-1,2-dimethyl-isoquinolinium chloride

Mol. Formula:
C20H20ClNO4

M.W.:
373.84

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
40.80

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA575101

Name:
9,10-Dimethoxy-8-phenyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinShow More⌵

Mol. Formula:
C26H26ClNO4

M.W.:
451.95

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
40.16

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA573160

Name:
(+/-)-Canadine hydrochloride

Mol. Formula:
C20H22ClNO4

M.W.:
375.85

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
40.16

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA575537

Name:
3-Benzo[1,3]dioxol-5-yl-6,7-dimethoxy-1-methyl-isoquinolinium chloride

Mol. Formula:
C19H18ClNO4

M.W.:
359.81

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
49.81

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS