Compounds

ALA4647262

Name:
N-(2-Aminoethyl)-2-carbamimidoyl-7-isopropoxy-benz
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Mol. Formula:
C15H20N4O2S

M.W.:
320.42

5 activity values

1 unique targets

Type:
Unknown

AlogP:
1.66

Polar Surface Area:
114.22

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4645538

Name:
4-[(2-amino-1-methyl-ethyl)amino]-6-(sulfanylmethy
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Mol. Formula:
C13H18N4S2

M.W.:
294.45

1 activity values

1 unique targets

Type:
Unknown

AlogP:
2.37

Polar Surface Area:
87.92

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA4636206

Name:
7-[(2-amino-1-methyl-ethyl)amino]benzothiophene-2-
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Mol. Formula:
C12H16N4S

M.W.:
248.35

1 activity values

1 unique targets

Type:
Unknown

AlogP:
1.94

Polar Surface Area:
87.92

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4633331

Name:
5-(1H-imidazol-4-yl)-4-phenyl-thiophene-2-carboxam
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Mol. Formula:
C14H12N4S

M.W.:
268.35

1 activity values

1 unique targets

Type:
Unknown

AlogP:
3.09

Polar Surface Area:
78.55

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4250552

Name:
(S)-2-(2-(4-azidobenzamido)acetamido)-3-(4-hydroxy
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Mol. Formula:
C20H23N6O8P

M.W.:
506.41

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
223.05

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA4247540

Name:
(S)-3-(4-hydroxyphenethylamino)-2-(3-methylbut-2-e
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Mol. Formula:
C16H23N2O7P

M.W.:
386.34

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.61

Polar Surface Area:
145.19

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4243744

Name:
(S)-2-(2-(4-(chloromethyl)benzamido)acetamido)-3-(
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Mol. Formula:
C21H25ClN3O8P

M.W.:
513.87

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.81

Polar Surface Area:
174.29

HBA:
6

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4240436

Name:
(S)-3-(benzo[d][1,3]dioxol-5-ylmethylamino)-2-(3-m
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Mol. Formula:
C16H21N2O8P

M.W.:
400.32

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.59

Polar Surface Area:
143.42

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4237531

Name:
(S)-3-(benzo[d][1,3]dioxol-5-ylmethylamino)-2-(2-(
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Mol. Formula:
C21H23ClN3O9P

M.W.:
527.85

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.79

Polar Surface Area:
172.52

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3813927

Name:
2-(2-(2,3-dichlorophenylamino)-2-oxoethoxy)phenylp
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Mol. Formula:
C14H12Cl2NO5P

M.W.:
376.13

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
95.86

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3814342

Name:
NA

Mol. Formula:
C32H50O9

M.W.:
578.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
116.07

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1911378

Name:
4-nitro-2-[(4-phenyl-6-p-tolyl-pyrimidin-2-yl)-hyd
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Mol. Formula:
C24H19N5O3

M.W.:
425.45

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.18

Polar Surface Area:
113.54

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA1911377

Name:
2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyra
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Cas Number:
302602-92-2

Mol. Formula:
C20H17N3O6

M.W.:
395.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
130.63

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1911376

Name:
4-(4-(hexyloxycarbonyl)phenylamino)-3,5-dinitroben
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Cas Number:
299965-41-6

Mol. Formula:
C20H21N3O8

M.W.:
431.40

7 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.68

Polar Surface Area:
161.91

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.22

DETAILS