Compounds

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3039585

Name:
6-{2-[(4-Ethyl-2,3-dioxo-piperazine-1-carbonyl)-amino]-2-phenyl-acetylaminoShow More⌵

Mol. Formula:
C39H50N6O13S2

M.W.:
874.99

4 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1231367

Name:
(R)-3-(2-acetamido-2-boronoethyl)benzoic acid

Mol. Formula:
C11H14BNO5

M.W.:
251.05

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

ALA1159784

Name:
{(2S,5R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2Show More⌵

Mol. Formula:
C17H21N2O7PS

M.W.:
428.40

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.07

Polar Surface Area:
122.24

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA609694

Name:
(R)-3-Acetoxymethyl-7-{(R)-2-[N'-(2-nitro-benzyloxycarbonyl)-hydrazino]-3-pShow More⌵

Mol. Formula:
C27H27N5O10S

M.W.:
613.61

10 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
206.51

HBA:
11

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

5-Methylbenzo[b]thiophene

Name:
5-methylbenzo[b]thiophene

Mol. Formula:
C9H8S

M.W.:
148.23

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
0.00

HBA:
1

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA235291

Name:
5-formylaminomethylbenzo[b]thiophen-2-ylboronic acid

Mol. Formula:
C10H10BNO3S

M.W.:
235.07

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA397438

Name:
sodium (8S,9R)-10(E)-ethylidene-4(S)-(2'-cyanoethoxy)-11-oxo-1-azatricyclo[Show More⌵

Mol. Formula:
C16H17N2NaO4

M.W.:
324.31

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
90.63

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA395017

Name:
sodium (8S,9R)-10(E)-ethylidene-4(S)-(2'-fluoroethoxy)-11-oxo-1-azatricycloShow More⌵

Mol. Formula:
C15H17FNNaO4

M.W.:
317.29

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
66.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA230332

Name:
sodium (5S,8aS,8bR)-5-butoxy-1-eth-(E)-ylidene-2-oxo-1,2,5,6,7,8,8a,8b-octaShow More⌵

Mol. Formula:
C17H22NNaO4

M.W.:
327.36

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
66.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA396998

Name:
sodium (8R,9R)-10(S)-[1(R)-hydroxyethyl]-4(R)-butoxy-11-oxo-1-azatricyclo[7Show More⌵

Mol. Formula:
C17H22NNaO4

M.W.:
327.36

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
66.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA396753

Name:
sodium (8S,9R)-10(E)-ethylidene-4(S)-isopropoxy-11-oxo-1-azatricyclo[7.2.0.Show More⌵

Mol. Formula:
C16H20NNaO4

M.W.:
313.33

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
66.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA230226

Name:
sodium(8S,9R)-10(E)-ethylidene-4(S)-ethoxy-11-oxo-1-azatricyclo[7.2.0.03,8]Show More⌵

Mol. Formula:
C15H18NNaO4

M.W.:
299.30

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
66.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA230859

Name:
sodium(8R,9R)-10(E)-ethylidene-4(R)-ethoxy-11-oxo-1-azatricyclo[7.2.0.03,8]Show More⌵

Mol. Formula:
C15H18NNaO4

M.W.:
299.30

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
66.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA396509

Name:
sodium(8S,9R)-10(E)-ethylidene-4(S)-methoxy-11-oxo-1-azatricyclo[7.2.0.03,8Show More⌵

Mol. Formula:
C14H16NNaO4

M.W.:
285.27

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
66.84

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA375172

Name:
(5R,6Z)-6-[(7-methoxyimidazo[2,1-b][1,3]-benzothiazol-2-ylmethylene)-7-oxo-Show More⌵

Mol. Formula:
C17H10N3NaO4S2

M.W.:
407.41

Type:
Small molecule

AlogP:
2.78

Polar Surface Area:
84.14

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA222375

Name:
(5R,6Z)-6-[(7-methylimidazo[2,1-b][1,3]-benzothiazol-2-ylmethylene)-7-oxo-4Show More⌵

Mol. Formula:
C17H10N3NaO3S2

M.W.:
391.41

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
74.91

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA388778

Name:
(5R,6Z)-6-[(7-chloroimidazo[2,1-b][1,3]-benzothiazol-2-ylmethylene)-7-oxo-4Show More⌵

Mol. Formula:
C16H7ClN3NaO3S2

M.W.:
411.83

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
74.91

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA222922

Name:
(5R,6Z)-6-[(7-fluoroimidazo[2,1-b][1,3]-benzothiazol-2-ylmethylene)-7-oxo-4Show More⌵

Mol. Formula:
C16H7FN3NaO3S2

M.W.:
395.37

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
74.91

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA222758

Name:
(5R,6Z)-6-(imidazo[2,1-b][1,3]benzothiazol-2-ylmethylene)-7-oxo-4-thia-1-azShow More⌵

Mol. Formula:
C16H8N3NaO3S2

M.W.:
377.38