Compounds

ALA1631692

Name:
N-([7-N,N-diethylaminocoumarin-4-yl]methyloxycarbo
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Mol. Formula:
C29H34N2O8

M.W.:
538.60

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
118.75

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1164126

Name:
2',3-Diamino-1-N-[(S)-4-amino-2-hydroxybutanoyl]-6
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Mol. Formula:
C17H34N4O9

M.W.:
438.48

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-5.83

Polar Surface Area:
247.00

HBA:
12

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1165271

Name:
6'-(R)-Methyl-paromamine

Mol. Formula:
C13H27N3O7

M.W.:
337.37

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-4.69

Polar Surface Area:
197.67

HBA:
10

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA1165418

Name:
(S)-4-amino-N-((1R,2S,3R,4R,5S)-5-amino-4-((2S,3R,
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Mol. Formula:
C16H32N4O9

M.W.:
424.45

2 activity values

1 unique targets

Type:
Small molecule

AlogP:
-6.21

Polar Surface Area:
247.00

HBA:
12

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA365980

Name:
(S)-3-tert-Butoxy-2-{2-[(pyridine-2-carbonyl)-amin
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Mol. Formula:
C17H23N3O5

M.W.:
349.39

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
106.62

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA372445

Name:
3-((S)-2-Methoxycarbonyl-2-{2-[(pyridine-2-carbony
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Mol. Formula:
C26H28N4O6

M.W.:
492.53

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
128.62

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA372068

Name:
3-((S)-2-Methoxycarbonyl-2-{2-[(2-pyridin-3-yl-thi
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Mol. Formula:
C29H29N5O6S

M.W.:
575.65

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
141.51

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA191995

Name:
(S)-1-{2-[(2-Pyridin-3-yl-thiazole-4-carbonyl)-ami
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Mol. Formula:
C18H18N4O4S

M.W.:
386.43

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.61

Polar Surface Area:
101.49

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA194763

Name:
(S)-3-tert-Butoxy-2-{2-[(pyrazine-2-carbonyl)-amin
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Mol. Formula:
C16H22N4O5

M.W.:
350.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
119.51

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA195116

Name:
(S)-1-{2-[(Pyridine-2-carbonyl)-amino]-acryloyl}-p
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Mol. Formula:
C15H17N3O4

M.W.:
303.32

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.49

Polar Surface Area:
88.60

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA194332

Name:
(S)-3-(1H-Indol-3-yl)-2-{2-[(2-pyridin-3-yl-thiazo
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Mol. Formula:
C24H21N5O4S

M.W.:
475.53

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
126.07

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA370425

Name:
(S)-1-{2-[(Pyrazine-2-carbonyl)-amino]-acryloyl}-p
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Mol. Formula:
C14H16N4O4

M.W.:
304.31

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.12

Polar Surface Area:
101.49

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA195095

Name:
2-{2-[(Pyrazine-2-carbonyl)-amino]-acryloylamino}-
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Mol. Formula:
C12H12N4O4

M.W.:
276.25

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-0.48

Polar Surface Area:
110.28

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA365979

Name:
(S)-3-tert-Butoxy-2-{2-[(2-pyridin-3-yl-thiazole-4
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Mol. Formula:
C20H24N4O5S

M.W.:
432.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
119.51

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA195125

Name:
3-((S)-2-Methoxycarbonyl-2-{2-[(pyrazine-2-carbony
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Mol. Formula:
C25H27N5O6

M.W.:
493.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
141.51

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA366175

Name:
(S)-3-tert-Butoxy-2-{2-[(2-pyridin-4-yl-thiazole-4
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Mol. Formula:
C20H24N4O5S

M.W.:
432.50

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.92

Polar Surface Area:
119.51

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.48

DETAILS