Compounds

ALA3037784

Name:
Pneumocandin B0

Mol. Formula:
C50H80N8O17

M.W.:
1065.23

29 activity values

12 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2387205

Name:
N-((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxy-3Show More⌵

Mol. Formula:
C56H71N9O19

M.W.:
1174.23

28 activity values

11 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2059645

Name:
5-(4-((2-aminopyridin-4-yl)methylsulfonyl)piperazin-1-yl)-2-(3-chlorophenylShow More⌵

Mol. Formula:
C25H29ClN6O4S

M.W.:
545.07

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
123.65

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2059644

Name:
5-(4-((2-aminopyridin-3-yl)methylsulfonyl)piperazin-1-yl)-2-(3-chlorophenylShow More⌵

Mol. Formula:
C25H29ClN6O4S

M.W.:
545.07

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
123.65

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2059643

Name:
5-(4-((6-aminopyridin-3-yl)methylsulfonyl)piperazin-1-yl)-2-(3-chlorophenylShow More⌵

Mol. Formula:
C25H29ClN6O4S

M.W.:
545.07

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.69

Polar Surface Area:
123.65

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2059642

Name:
2-(3-chlorophenyl)-5-(4-(4-(dimethylamino)benzylsulfonyl)piperazin-1-yl)-4-Show More⌵

Mol. Formula:
C28H34ClN5O4S

M.W.:
572.13

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
87.98

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2059641

Name:
2-(3-chlorophenyl)-5-(4-(4-(methylamino)benzylsulfonyl)piperazin-1-yl)-4-((Show More⌵

Mol. Formula:
C27H32ClN5O4S

M.W.:
558.10

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
96.77

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2059640

Name:
2-amino-5-((4-(1-(3-chlorophenyl)-5-((1-methylcyclopropyl)methoxy)-6-oxo-1,Show More⌵

Mol. Formula:
C27H31ClN6O5S

M.W.:
587.10

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
153.85

HBA:
9

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2059639

Name:
5-(4-(4-amino-3-isopropylbenzylsulfonyl)piperazin-1-yl)-2-(3-chlorophenyl)-Show More⌵

Mol. Formula:
C29H36ClN5O4S

M.W.:
586.16

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA2059638

Name:
5-(4-(4-amino-3-ethylbenzylsulfonyl)piperazin-1-yl)-2-(3-chlorophenyl)-4-((Show More⌵

Mol. Formula:
C28H34ClN5O4S

M.W.:
572.13

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2059637

Name:
5-(4-(4-amino-3-methylbenzylsulfonyl)piperazin-1-yl)-2-(3,5-difluorophenyl)Show More⌵

Mol. Formula:
C27H31F2N5O4S

M.W.:
559.64

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2059497

Name:
5-(4-(4-amino-3-methylbenzylsulfonyl)piperazin-1-yl)-2-(3-chlorophenyl)-4-(Show More⌵

Mol. Formula:
C27H32ClN5O4S

M.W.:
558.10

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2059496

Name:
5-(4-(4-amino-3-methoxybenzylsulfonyl)piperazin-1-yl)-2-(3-chlorophenyl)-4-Show More⌵

Mol. Formula:
C27H32ClN5O5S

M.W.:
574.10

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.31

Polar Surface Area:
119.99

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA2059495

Name:
5-(4-(4-amino-3-(trifluoromethyl)benzylsulfonyl)piperazin-1-yl)-2-(3-chloroShow More⌵

Mol. Formula:
C27H29ClF3N5O4S

M.W.:
612.07

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.32

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2059494

Name:
5-(4-(4-amino-3-chlorobenzylsulfonyl)piperazin-1-yl)-2-(3,5-difluorophenyl)Show More⌵

Mol. Formula:
C26H28ClF2N5O4S

M.W.:
580.06

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.58

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2059493

Name:
5-(4-(4-amino-3-fluorobenzylsulfonyl)piperazin-1-yl)-2-(3,5-difluorophenyl)Show More⌵

Mol. Formula:
C26H28F3N5O4S

M.W.:
563.60

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA2059492

Name:
5-(4-(3-aminobenzylsulfonyl)piperazin-1-yl)-2-(3-chlorophenyl)-4-((1-methylShow More⌵

Mol. Formula:
C26H30ClN5O4S

M.W.:
544.08

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2059491

Name:
5-(4-(4-aminobenzylsulfonyl)piperazin-1-yl)-2-(3-chlorophenyl)-4-((1-methylShow More⌵

Mol. Formula:
C26H30ClN5O4S

M.W.:
544.08

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2059490

Name:
4-(cyclopentyloxy)-2-(3,5-difluorophenyl)-5-(4-(3-hydroxybenzylsulfonyl)pipShow More⌵

Mol. Formula:
C26H28F2N4O5S

M.W.:
546.60

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
104.97

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2059489

Name:
5-(4-(3-aminobenzylsulfonyl)piperazin-1-yl)-4-(cyclopentyloxy)-2-(3,5-difluShow More⌵

Mol. Formula:
C26H29F2N5O4S

M.W.:
545.61

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.07

Polar Surface Area:
110.76

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.45

DETAILS