Compounds

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3702554

Name:
US8889672, APOGEE A

Cas Number:
65234-09-5

Mol. Formula:
C13H12ClNO2S

M.W.:
281.76

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
52.32

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3702553

Name:
US8889672, 5627112::US8889672, 5632675

Cas Number:
331838-92-7

Mol. Formula:
C12H10BrNO2S

M.W.:
312.19

2 activity values

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
52.32

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3702552

Name:
US8889672, 5311310

Cas Number:
312727-66-5

Mol. Formula:
C13H12N2O4S

M.W.:
292.32

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
95.46

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3702551

Name:
US8889672, 5132573

Cas Number:
35978-33-7

Mol. Formula:
C13H12FNO2S

M.W.:
265.31

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
52.32

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3702550

Name:
US8889672, 194-094-009

Mol. Formula:
C13H12Cl2N2OS

M.W.:
315.23

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
55.12

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.90

DETAILS

ALA3702549

Name:
US8889672, 194-094-003

Mol. Formula:
C15H14Cl2N2O2S

M.W.:
357.26

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
55.56

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

ALA3702548

Name:
US8889672, 194-094-008

Mol. Formula:
C14H14Cl2N2OS

M.W.:
329.25

Type:
Small molecule

AlogP:
4.44

Polar Surface Area:
55.12

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3702547

Name:
US8889672, 194-074-005

Mol. Formula:
C17H20N2O4S

M.W.:
348.42

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
74.02

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3702546

Name:
US8889672, 317-010-004

Mol. Formula:
C15H15NO4S

M.W.:
305.36

Type:
Small molecule

AlogP:
3.29

Polar Surface Area:
70.78

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3702545

Name:
US8889672, 268-044-002

Mol. Formula:
C19H16N2O3S

M.W.:
352.42

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
95.41

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA3702544

Name:
US8889672, 317-120-001

Mol. Formula:
C20H18N2O4S

M.W.:
382.44

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
104.64

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3702543

Name:
US8889672, 317-056-002

Cas Number:
914202-49-6

Mol. Formula:
C15H16N2O3S

M.W.:
304.37

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
81.42

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA4649829

Name:
(S)-4-(Furan-3-yl)-6-(pyrrolidin-3-yloxy)isoquinol
Show More⌵

Mol. Formula:
C17H16N2O2

M.W.:
280.33

Type:
Unknown

AlogP:
3.24

Polar Surface Area:
47.29

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4649467

Name:
4-(Piperazin-1-yl)-2-(pyridin-4-yl)-5,6,7,8-tetrah
Show More⌵

Mol. Formula:
C20H22N4S

M.W.:
350.49

2 unique targets

Type:
Unknown

AlogP:
3.65

Polar Surface Area:
41.05

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4649466

Name:
2-[6-[(3S)-pyrrolidin-3-yl]oxy-4-isoquinolyl]-1,3-
Show More⌵

Mol. Formula:
C20H17N3O2

M.W.:
331.38

Type:
Unknown

AlogP:
3.78

Polar Surface Area:
60.18

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4648633

Name:
(S)-2-(6-(Pyrrolidin-3-yloxy)isoquinolin-4-yl)thia
Show More⌵

Mol. Formula:
C16H15N3OS

M.W.:
297.38

Type:
Unknown

AlogP:
3.10

Polar Surface Area:
47.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA4648499

Name:
1-(2-(Pyridin-4-yl)-5,6,7,8-tetrahydrobenzo[4,5]th
Show More⌵

Mol. Formula:
C20H22N4OS

M.W.:
366.49

2 unique targets

Type:
Unknown

AlogP:
3.59

Polar Surface Area:
62.14

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4648006

Name:
2-(5-(Piperidin-3-ylamino)isoquinolin-7-yl)phenol

Mol. Formula:
C20H21N3O

M.W.:
319.41

3 unique targets

Type:
Unknown

AlogP:
3.77

Polar Surface Area:
57.18

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4647780

Name:
(S)-7-(6-Amino-4-fluoropyridin-3-yl)-N-(azepan-3-y
Show More⌵

Mol. Formula:
C20H22FN5

M.W.:
351.43