Compounds

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4293409

Name:
4-dehydro-4a-dechloronapyradiomycin A1

Mol. Formula:
C25H29ClO5

M.W.:
444.96

Type:
Small molecule

AlogP:
5.64

Polar Surface Area:
83.83

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4292932

Name:
naphthomevalin

Mol. Formula:
C25H31ClO5

M.W.:
446.97

Type:
Small molecule

AlogP:
5.62

Polar Surface Area:
94.83

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4280710

Name:
18-oxonapyradiomycin A1

Mol. Formula:
C25H28Cl2O6

M.W.:
495.40

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
100.90

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4246385

Name:
(S)-N-isopropyl-5-oxopyrrolidine-2-carboxamide

Mol. Formula:
C8H14N2O2

M.W.:
170.21

Type:
Small molecule

AlogP:
-0.21

Polar Surface Area:
58.20

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA4244650

Name:
(S)-5-oxo-N-(4-(trifluoromethyl)phenyl)pyrrolidine-2-carboxamide

Mol. Formula:
C12H11F3N2O2

M.W.:
272.23

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
58.20

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.86

DETAILS

ALA4241157

Name:
(S)-N-(2-aminophenyl)-5-oxopyrrolidine-2-carboxamide

Mol. Formula:
C11H13N3O2

M.W.:
219.24

Type:
Small molecule

AlogP:
0.49

Polar Surface Area:
84.22

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA4238859

Name:
(S)-5-oxopyrrolidine-2-carbohydrazide

Mol. Formula:
C5H9N3O2

M.W.:
143.15

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-1.75

Polar Surface Area:
84.22

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3818414

Name:
4,5-dibromo-2-methoxycarbonylamino-benzoate

Mol. Formula:
C10H9Br2NO4

M.W.:
366.99

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
64.63

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3818162

Name:
6,7-dibromo-1,3-dimethyl-9H-carbazole

Mol. Formula:
C14H11Br2N

M.W.:
353.06

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
15.79

HBA:
---

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3818583

Name:
5,6-dibromo-1-hydroxy-3-isopropylidene-1,3-dihydro-indole-2-one

Mol. Formula:
C11H9Br2NO2

M.W.:
347.01

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
40.54

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3357562

Name:
(E)-4-(2-Bromophenyl)-2-(2-(3-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy)Show More⌵

Mol. Formula:
C22H19BrN6O3S

M.W.:
527.40

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
107.47

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3357059

Name:
(E)-2-(2-(3-(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethoxy)benzylidene)hydrazShow More⌵

Mol. Formula:
C23H19F3N6O3S

M.W.:
516.51

Type:
Small molecule

AlogP:
5.77

Polar Surface Area:
107.47

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3357058

Name:
(E)-4-(4-Bromophenyl)-2-(2-(3-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy)Show More⌵

Mol. Formula:
C22H19BrN6O3S

M.W.:
527.40

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
107.47

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3357057

Name:
(E)-4-(4-Methoxyphenyl)-2-(2-(3-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxShow More⌵

Mol. Formula:
C23H22N6O4S

M.W.:
478.53

Type:
Small molecule

AlogP:
4.76

Polar Surface Area:
116.70

HBA:
10

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3357056

Name:
(E)-2-(2-(3-(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethoxy)benzylidene)hydrazShow More⌵

Mol. Formula:
C22H20N6O3S

M.W.:
448.51

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.75

Polar Surface Area:
107.47

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3352863

Name:
(E)-4-(2-Bromophenyl)-2-(2-(4-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy)Show More⌵

Mol. Formula:
C22H19BrN6O3S

M.W.:
527.40

Type:
Small molecule

AlogP:
5.51

Polar Surface Area:
107.47

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA3357055

Name:
(E)-2-(2-(4-(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethoxy)benzylidene)hydrazShow More⌵

Mol. Formula:
C23H19F3N6O3S

M.W.:
516.51

Type:
Small molecule

AlogP:
5.77

Polar Surface Area:
107.47

HBA:
9

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA1782840

Name:
N'-[(1E)-1-(4-Aminophenyl)ethylidene]-4-hydroxy-2-methyl-2H-1,2-benzothiaziShow More⌵

Mol. Formula:
C18H18N4O4S

M.W.:
386.43

26 activity values

13 unique targets

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
125.09

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1094942

Name:
2-[2-hydroxy-1,1-bis-hydroxymethyl-ethyl]-3a,4,9,9a-tetrahydro-4,9-benzeno-Show More⌵

Mol. Formula:
C22H21NO5

M.W.:
379.41