Compounds

ALA461642

Name:
4,6-bis(benzylthio)pyrimidine-2,5-diamine

Mol. Formula:
C18H18N4S2

M.W.:
354.50

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.23

Polar Surface Area:
77.82

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA518011

Name:
4-methoxybenzyl 2-methyl-5-oxo-4,7-di(thiophen-2-yl)-1,4,5,6,7,8-hexahydroqShow More⌵

Mol. Formula:
C27H25NO4S2

M.W.:
491.63

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
5.92

Polar Surface Area:
64.63

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA459510

Name:
3-hydroxy-4-((1-hydroxynaphthalen-2-yl)diazenyl)-7-nitronaphthalene-1-sulfoShow More⌵

Mol. Formula:
C20H13N3O7S

M.W.:
439.41

Type:
Small molecule

AlogP:
4.97

Polar Surface Area:
162.69

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA459306

Name:
N-(3-(6-nitrobenzo[d]thiazol-2-ylamino)-3-oxo-1-phenylpropyl)benzamide

Mol. Formula:
C23H18N4O4S

M.W.:
446.49

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
114.23

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA459933

Name:
1-(5,6-diphenyl-1,2,4-triazin-3-ylthio)-3-(thiazol-2-yl)propan-2-one

Mol. Formula:
C21H16N4OS2

M.W.:
404.52

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
68.63

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA451611

Name:
1-(2-bromo-3,5-dinitrobenzoyl)-4-phenylsemicarbazide

Mol. Formula:
C14H10BrN5O6

M.W.:
424.17

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
156.51

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA461201

Name:
4-(4-chlorobenzoyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxypheShow More⌵

Mol. Formula:
C26H23ClN2O6

M.W.:
494.93

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.54

Polar Surface Area:
98.19

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA491074

Name:
2-(methyl(5-nitrobenzo[d]thiazol-2-yl)amino)acetic acid

Mol. Formula:
C10H9N3O4S

M.W.:
267.27

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
96.57

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA493484

Name:
ethyl 2-(6-nitrobenzo[d]thiazol-2-ylamino)-2-oxoacetate

Mol. Formula:
C11H9N3O5S

M.W.:
295.28

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.71

Polar Surface Area:
111.43

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA523351

Name:
2-(7-(3-hydroxyphenylamino)-4-nitrobenzo[c][1,2,5]oxadiazol-5-ylamino)-5-niShow More⌵

Mol. Formula:
C18H12N6O7

M.W.:
424.33

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
189.72

HBA:
11

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA493482

Name:
4-[(E)-2-{2,6-diamino-3-methyl-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]phenyl}dShow More⌵

Mol. Formula:
C19H18N6O6S2

M.W.:
490.52

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
210.22

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS