Compounds

Type:
Small molecule

AlogP:
1.06

Polar Surface Area:
46.97

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

ALA3979916

Name:
4-((furan-2-ylmethylimino)methyl)-2-methoxyphenol

Mol. Formula:
C13H13NO3

M.W.:
231.25

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
54.96

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3979638

Name:
4-(4-carbamoyl-3-chlorophenylamino)-4-oxobut-2-enoic acid

Mol. Formula:
C11H9ClN2O4

M.W.:
268.66

8 activity values

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
109.49

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3977777

Name:
3-(3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl)pyridin-2-ol

Mol. Formula:
C9H6N6O3

M.W.:
246.19

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
136.98

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3976665

Name:
2-(4-(4-isopropylbenzyl)piperazin-1-yl)ethanol

Mol. Formula:
C16H26N2O

M.W.:
262.40

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
26.71

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3976419

Name:
2-(4-ethyl-2-oxo-2H-chromen-7-yloxy)acetamide

Mol. Formula:
C13H13NO4

M.W.:
247.25

Type:
Small molecule

AlogP:
1.22

Polar Surface Area:
82.53

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA3974769

Name:
[4-(1,1-Dioxo-1H-1lambda(6)-benzo[d]isothiazol-3-ylamino)-phenyl]-acetonitrShow More⌵

Mol. Formula:
C15H11N3O2S

M.W.:
297.34

Type:
Small molecule

AlogP:
2.31

Polar Surface Area:
82.32

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3968701

Name:
4-((3-nitrophenylamino)methylene)-2-phenyloxazol-5(4H)-one

Mol. Formula:
C16H11N3O4

M.W.:
309.28

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
93.83

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA3966865

Name:
4-carbamoyl-1-(2-oxo-2-ureidoethyl)pyridinium

Mol. Formula:
C9H11N4O3+

M.W.:
223.21

Type:
Small molecule

AlogP:
-1.73

Polar Surface Area:
119.16

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3966468

Name:
N1-allyl-N2-(4-isopropylphenyl)oxalamide

Mol. Formula:
C14H18N2O2

M.W.:
246.31

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
58.20

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3966412

Name:
1,3-dimethyl-7-(3-(4-methylpiperazin-1-yl)propyl)-1H-purine-2,6(3H,7H)-dionShow More⌵

Mol. Formula:
C15H24N6O2

M.W.:
320.40

Type:
Small molecule

AlogP:
-0.93

Polar Surface Area:
68.30

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3964518

Name:
2-(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yloxy)propanoic Show More⌵

Mol. Formula:
C16H16O5

M.W.:
288.30

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
76.74

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA3960576

Name:
3-Allyl-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-pyrido[4',3':4,5]thieno[2Show More⌵

Mol. Formula:
C13H15N3OS2

M.W.:
293.42

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
38.13

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3960430

Name:
5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Mol. Formula:
C14H10FN3O2

M.W.:
271.25

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
67.49

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

5-Methyl-1-phenylpyrazole-3-carboxylic acid

Name:
5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid

Mol. Formula:
C11H10N2O2

M.W.:
202.21

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS

2-(4-Ethyl-piperazin-1-yl)-ethylamine

Name:
2-(4-ethylpiperazin-1-yl)ethanamine

Mol. Formula:
C8H19N3

M.W.:
157.26

Type:
Small molecule

AlogP:
-0.42

Polar Surface Area:
32.50

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.60

DETAILS

ALA3957915

Name:
2-amino-N-benzyl-N-hydroxyacetamide

Mol. Formula:
C9H12N2O2

M.W.:
180.21

Type:
Small molecule

AlogP:
0.36

Polar Surface Area:
66.56

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3955275

Name:
5-benzyl-3-(3-nitrophenyl)-1,2,4-oxadiazole

Mol. Formula:
C15H11N3O3

M.W.:
281.27

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
82.06

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3953400

Name:
N-(4-(furan-2-ylmethyleneamino)phenyl)acetamide

Mol. Formula:
C13H12N2O2

M.W.:
228.25

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
54.60

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA3952939

Name:
2-(4-chlorophenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Mol. Formula:
C15H8ClNO4

M.W.:
301.69