Compounds

ALA5314348

Name:
BIVALIRUDIN

Mol. Formula:

M.W.:

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4105304

Name:
N-(1-(4-(5-chloropyridin-2-yl)piperazin-1-ylsulfonyl)-4-(pyridin-3-yl)butanShow More⌵

Mol. Formula:
C19H24ClN5O4S

M.W.:
453.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.43

Polar Surface Area:
106.94

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4104818

Name:
8-(2-ethyl-6-methylbenzylamino)-2,3-dimethyl-1,5-dihydroimidazo[1,2-a]pyridShow More⌵

Mol. Formula:
C20H26N4O

M.W.:
338.46

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
70.39

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA4104780

Name:
1-(3,4-dichlorobenzyl)-4-(3-hydroxypropoxy)-1H-indole-2-carboxylic acid

Mol. Formula:
C19H17Cl2NO4

M.W.:
394.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.46

Polar Surface Area:
71.69

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4103444

Name:
N-(1-(4-(5-chloropyridin-2-yloxy)piperidin-1-ylsulfonyl)-4-(pyridin-3-yl)buShow More⌵

Mol. Formula:
C20H25ClN4O5S

M.W.:
468.96

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
112.93

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4103340

Name:
(4-(4-borylphenylsulfonyl)piperazin-1-yl)(4-(6-methylpyrimidin-4-yl)piperazShow More⌵

Mol. Formula:
C20H27BN6O3S

M.W.:
442.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4102921

Name:
(2-methyl-9-phenyl-8,9-dihydro-7H-imidazo[1,2-a]pyrano[2,3-c]pyridin-3-yl)mShow More⌵

Mol. Formula:
C18H18N2O2

M.W.:
294.35

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
46.76

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4101392

Name:
Ceftriaxone sodium

Mol. Formula:
C18H18N8NaO7S3+

M.W.:
577.58

16 activity values

8 unique targets

Type:
Small molecule

AlogP:
-1.20

Polar Surface Area:
215.22

HBA:
15

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA4100888

Name:
2-((4-(4-fluorophenyl)piperazin-1-ylsulfonyl)methyl)-N-hydroxy-4-phenylbutaShow More⌵

Mol. Formula:
C21H26FN3O4S

M.W.:
435.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
89.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4100817

Name:
3-(4-(6-(5-(3-chlorophenylamino)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazol-Show More⌵

Mol. Formula:
C26H22ClN5O3

M.W.:
487.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
6.31

Polar Surface Area:
116.93

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4100519

Name:
N-(1-((R)-2,3-dihydroxypropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-2-metShow More⌵

Mol. Formula:
C20H21N3O4S

M.W.:
399.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.58

Polar Surface Area:
105.66

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4100515

Name:
2-amino-N-((2S,3S,4R)-5-(6-(dimethylamino)-9H-purin-9-yl)-4-hydroxy-2-(hydrShow More⌵

Mol. Formula:
C22H29N7O5

M.W.:
471.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.79

Polar Surface Area:
160.88

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ZD 9379

Name:
7-chloro-2-(4-methoxy-2-methylphenyl)-2,3-dihydropyridazino[4,5-b]quinolineShow More⌵

Mol. Formula:
C19H14ClN3O4

M.W.:
383.79

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
96.95

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4099090

Name:
1-(4-chloro-3-(trifluoromethyl)benzyl)-5-hydroxy-1H-indole-2-carboxylic aciShow More⌵

Mol. Formula:
C17H11ClF3NO3

M.W.:
369.73

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
62.46

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4098652

Name:
5-(4-((2S,4R)-4-hydroxy-2-methyltetrahydro-2H-pyran-4-yl)thiophen-2-ylthio)Show More⌵

Mol. Formula:
C19H21NO3S2

M.W.:
375.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
49.77

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.89

DETAILS

N-Isobutyryl-L-cysteine

Name:
(R)-2-isobutyramido-3-mercaptopropanoic acid

Mol. Formula:
C7H13NO3S

M.W.:
191.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.14

Polar Surface Area:
66.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4098422

Name:
4-amino-2-(6-(dimethylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuraShow More⌵

Mol. Formula:
C12H18N6O3

M.W.:
294.32

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.53

Polar Surface Area:
122.55

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4097595

Name:
5-acetoxy-1-(3,4-dichlorobenzyl)-1H-indole-2-carboxylic acid

Mol. Formula:
C18H13Cl2NO4

M.W.:
378.21

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
68.53

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4097474

Name:
(E)-N-(4-chlorophenyl)-3-(isopropylimino)-5-p-tolyl-3,5-dihydrophenazin-2-aShow More⌵

Mol. Formula:
C28H25ClN4

M.W.:
452.99

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
7.14

Polar Surface Area:
42.21

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

GDC-0941 dimesylate

Name:
4-(2-(1H-indazol-4-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)thieno[3Show More⌵

Mol. Formula:
C25H35N7O9S4

M.W.:
705.86

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
107.55

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS