Compounds

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1950803

Name:
Cis-(2R*,3S*)-1-(9-Chlorophenanthrene-3-carbonyl)piperazine-2,3-dicarboxyliShow More⌵

Mol. Formula:
C21H17ClN2O5

M.W.:
412.83

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA1950802

Name:
Cis-(2R*,3S*)-1-(4-(2-Phenylethyl)benzoyl)piperazine-2,3-dicarboxylic acid

Mol. Formula:
C21H22N2O5

M.W.:
382.42

10 activity values

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1950801

Name:
Cis-(2R*,3S*)-1-(4-Phenylazobenzoyl)piperazine-2,3-dicarboxylic Acid

Mol. Formula:
C19H18N4O5

M.W.:
382.38

8 activity values

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
131.66

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1950800

Name:
Cis-(2R*,3S*)-1-(4-Phenylethynylbenzoyl)piperazine-2,3-dicarboxylic acid

Mol. Formula:
C21H18N2O5

M.W.:
378.38

8 activity values

Type:
Small molecule

AlogP:
1.04

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1950799

Name:
Cis-(2R*,3S*)-1-(4'-Carboxybiphenyl-4-carbonyl)piperazine-2,3-dicarboxylic Show More⌵

Mol. Formula:
C20H18N2O7

M.W.:
398.37

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.00

Polar Surface Area:
144.24

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1950798

Name:
Cis-(2R*,3S*)-1-(6-Carboxynaphthalene-2-carbonyl)piperazine-2,3-dicarboxyliShow More⌵

Mol. Formula:
C18H16N2O7

M.W.:
372.33

10 activity values

Type:
Small molecule

AlogP:
0.49

Polar Surface Area:
144.24

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1950797

Name:
Cis-(2R*,3S*)-1-(3-Naphthalen-2-ylpropionyl)piperazine-2,3-dicarboxylic aciShow More⌵

Mol. Formula:
C19H20N2O5

M.W.:
356.38

Type:
Small molecule

AlogP:
1.11

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1950796

Name:
Cis-(2R*,3S*)-1-(6-Phenylnaphthalene-2-carbonyl)piperazine-2,3-dicarboxylicShow More⌵

Mol. Formula:
C23H20N2O5

M.W.:
404.42

11 activity values

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1950795

Name:
Cis-(2R*,3S*)-1-(6-Iodonaphthalene-2-carbonyl)piperazine-2,3-dicarboxylic AShow More⌵

Mol. Formula:
C17H15IN2O5

M.W.:
454.22

Type:
Small molecule

AlogP:
1.40

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1950794

Name:
Cis-(2R*,3S*)-1-(6-Bromonaphthalene-2-carbonyl)piperazine-2,3-dicarboxylic Show More⌵

Mol. Formula:
C17H15BrN2O5

M.W.:
407.22

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA1950793

Name:
Cis-(2R*,3S*)-1-(6-Fluoronaphthalene-2-carbonyl)piperazine-2,3-dicarboxylicShow More⌵

Mol. Formula:
C17H15FN2O5

M.W.:
346.31

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA224831

Name:
N-(3-bromophenyl)-6-chloro-3-hydroxy-1H-indazole-1-carboxamide

Mol. Formula:
C14H9BrClN3O2

M.W.:
366.60

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
66.89

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA224785

Name:
2-[2-(3-bromophenylamino)-3,4-dioxocyclobut-1-enylamino]-4-chlorobenzoic acShow More⌵

Mol. Formula:
C17H10BrClN2O4

M.W.:
421.63

Type:
Small molecule

AlogP:
3.88

Polar Surface Area:
95.50

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA388517

Name:
2-[(3-bromophenyl)carbamoyloxy]-4-chlorobenzoic acid

Mol. Formula:
C14H9BrClNO4

M.W.:
370.59

Type:
Small molecule

AlogP:
4.41

Polar Surface Area:
75.63

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA225612

Name:
2-(3-bromobenzoylamino)-4-chlorobenzoic acid

Mol. Formula:
C14H9BrClNO3

M.W.:
354.59

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
66.40

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA223928

Name:
2-[3-(3-bromophenyl)thioureido]-4-chlorobenzoic acid

Mol. Formula:
C14H10BrClN2O2S

M.W.:
385.67

Type:
Small molecule

AlogP:
4.61

Polar Surface Area:
61.36

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA223927

Name:
1-(2-amino-5-chlorophenyl)-3-(3-trifluoromethylphenyl)urea

Mol. Formula:
C14H11ClF3N3O

M.W.:
329.71

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
67.15

HBA:
2

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA224760

Name:
1-(5-chloro-2-nitrophenyl)-3-(3-trifluoromethylphenyl)-urea

Mol. Formula:
C14H9ClF3N3O3

M.W.:
359.69