Compounds

ALA565071

Name:
(E)-1-(beta-cellobiosyl)-4-(2-napthyl)but-3-en-2-one

Mol. Formula:
C26H32O11

M.W.:
520.53

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-1.52

Polar Surface Area:
186.37

HBA:
11

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA313660

Name:
2-(3-Pyridin-2-yl-thioureido)-propionic acid methyl ester

Mol. Formula:
C10H13N3O2S

M.W.:
239.30

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.34

Polar Surface Area:
63.58

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA87579

Name:
3-(1H-Indol-3-yl)-2-(3-pyridin-2-yl-thioureido)-propionic acid methyl ester

Mol. Formula:
C18H18N4O2S

M.W.:
354.44

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
79.37

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA87578

Name:
3-[3-(5-Chloro-pyridin-2-yl)-thioureido]-propionic acid ethyl ester

Mol. Formula:
C11H14ClN3O2S

M.W.:
287.77

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
63.58

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA86740

Name:
N-[(E)-amino(imino)methyl]-N'-pyridin-2-ylthiourea

Mol. Formula:
C7H9N5S

M.W.:
195.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.67

Polar Surface Area:
87.15

HBA:
2

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA86082

Name:
2-[3-(5-Chloro-pyridin-2-yl)-thioureido]-3-phenyl-propionic acid ethyl esteShow More⌵

Mol. Formula:
C17H18ClN3O2S

M.W.:
363.87

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
63.58

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA86593

Name:
[3-(5-Chloro-pyridin-2-yl)-thioureido]-acetic acid methyl ester

Mol. Formula:
C9H10ClN3O2S

M.W.:
259.72

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
63.58

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA313671

Name:
N-pyridin-2-ylhydrazinecarbothioamide

Mol. Formula:
C6H8N4S

M.W.:
168.23

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.65

Polar Surface Area:
63.30

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA314136

Name:
2-[3-(5-Chloro-pyridin-2-yl)-thioureido]-3-(1H-indol-3-yl)-propionic acid mShow More⌵

Mol. Formula:
C18H17ClN4O2S

M.W.:
388.88

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
79.37

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA86205

Name:
3-Phenyl-2-(3-pyridin-2-yl-thioureido)-propionic acid ethyl ester

Mol. Formula:
C17H19N3O2S

M.W.:
329.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
63.58

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA87742

Name:
3-(3-Pyridin-2-yl-thioureido)-propionic acid ethyl ester

Mol. Formula:
C11H15N3O2S

M.W.:
253.33

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
63.58

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.36

DETAILS