Compounds

ALA2111158

Name:
TAZOLOL

Cas Number:
39832-48-9

Mol. Formula:
C9H16N2O2S

M.W.:
216.31

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.88

Polar Surface Area:
54.38

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA2111112

Name:
VERNAKALANT

Cas Number:
794466-70-9

Mol. Formula:
C20H31NO4

M.W.:
349.47

36 activity values

28 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
51.16

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2110791

Name:
CLAMOXYQUIN

Cas Number:
4724-59-8

Mol. Formula:
C17H24ClN3O

M.W.:
321.85

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
48.39

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA2110579

Name:
ANAMORELIN

Cas Number:
249921-19-5

Mol. Formula:
C31H42N6O3

M.W.:
546.72

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
114.77

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2079220

Name:

Mol. Formula:
C17H20N4O2S

M.W.:
344.44

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
96.25

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2078875

Name:

Mol. Formula:
C17H18Cl2N4O2S

M.W.:
413.33

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
96.25

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2078873

Name:

Mol. Formula:
C17H18F2N4O2S

M.W.:
380.42

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
96.25

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2078812

Name:

Mol. Formula:
C17H18F2N4O2S

M.W.:
380.42

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
96.25

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2078762

Name:

Mol. Formula:
C18H19N5O2S

M.W.:
369.45

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
120.04

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2078754

Name:

Mol. Formula:
C21H21FN6O

M.W.:
392.44

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
86.00

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2068881

Name:

Mol. Formula:
C22H22N4O2

M.W.:
374.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
81.34

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA2068839

Name:
RISLENEMDAZ

Mol. Formula:
C19H23FN4O2

M.W.:
358.42

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
67.35

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA2068817

Name:

Mol. Formula:
C21H20N2O3

M.W.:
348.40

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
51.66

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA2068760

Name:

Mol. Formula:
C10H14N2

M.W.:
162.24

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.85

Polar Surface Area:
16.13

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.63

DETAILS

ALA2021721

Name:

Cas Number:
465539-70-2

Mol. Formula:
C42H52N4O7S

M.W.:
756.97

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
6.34

Polar Surface Area:
126.51

HBA:
8

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA2021706

Name:

Mol. Formula:
C22H34ClN6O2+

M.W.:
450.01

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
116.15

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2021696

Name:

Mol. Formula:
C21H22N10O11S2

M.W.:
654.60

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
-2.90

Polar Surface Area:
303.36

HBA:
17

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1963502

Name:
PKI-166

Mol. Formula:
C20H18N4O

M.W.:
330.39

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
73.83

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1963462

Name:

Mol. Formula:
C21H32NO2+

M.W.:
330.49

Type:
Small molecule

AlogP:
3.92

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1963231

Name:

Mol. Formula:
C20H30NO2+

M.W.:
316.47

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS