Compounds

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2013102

Name:
8-(N,N-Diacetylamino)-1',2-diacetyl-6-(4-methoxybe
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Mol. Formula:
C27H25N7O7

M.W.:
559.54

Type:
Small molecule

AlogP:
0.93

Polar Surface Area:
152.57

HBA:
10

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2013101

Name:
8-(N,N-Diacetylamino)-1',2-diacetyl-6-benzyl-2Hspi
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Mol. Formula:
C26H23N7O6

M.W.:
529.51

Type:
Small molecule

AlogP:
0.92

Polar Surface Area:
143.34

HBA:
9

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2013100

Name:
3-(2-(4-Amino-6-(4-methoxybenzyl)-5-oxo-4,5-dihydr
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Mol. Formula:
C19H17N7O3

M.W.:
391.39

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
136.52

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA2013099

Name:
3-(2-(4-Amino-6-benzyl-5-oxo-4,5-dihydro-1,2,4-tri
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Mol. Formula:
C18H15N7O2

M.W.:
361.37

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
127.29

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2013098

Name:
2-Acetyl-8-(N-acetylamino)-6-benzyl-3-methyl-7-oxo
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Mol. Formula:
C23H24N6O3

M.W.:
432.48

Type:
Small molecule

AlogP:
2.09

Polar Surface Area:
97.68

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2013097

Name:
rac-2-Acetyl-8-(N-acetylamino)-6-benzyl-3-(4-chlor
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Mol. Formula:
C22H21ClN6O3

M.W.:
452.90

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
97.68

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2013096

Name:
2-Acetyl-8-(N-acetylamino)-6-(4-methoxybenzyl)-3-m
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Mol. Formula:
C23H24N6O4

M.W.:
448.48

Type:
Small molecule

AlogP:
1.79

Polar Surface Area:
106.91

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA2013095

Name:
2-Acetyl-8-(N-acetylamino)-6-benzyl-3-methyl-7-oxo
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Mol. Formula:
C22H22N6O3

M.W.:
418.46

Type:
Small molecule

AlogP:
1.79

Polar Surface Area:
97.68

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2013094

Name:
2-Acetyl-8-(N,N-diacetylamino)-6-(4-methoxybenzyl)
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Mol. Formula:
C26H28N6O5

M.W.:
504.55

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
115.19

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2013093

Name:
2-Acetyl-8-(N,N-diacetylamino)-6-benzyl-3-(4-metho
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Mol. Formula:
C24H24N6O5

M.W.:
476.49

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
115.19

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2013092

Name:
2-Acetyl-8-(N,N-diacetylamino)-6-(4-methoxybenzyl)
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Mol. Formula:
C24H24N6O5

M.W.:
476.49

Type:
Small molecule

AlogP:
1.88

Polar Surface Area:
115.19

HBA:
8

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA2013091

Name:
2-Acetyl-8-(N,N-diacetylamino)-6-benzyl-7-oxo-3-ph
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Mol. Formula:
C23H22N6O4

M.W.:
446.47

Type:
Small molecule

AlogP:
1.87

Polar Surface Area:
105.96

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA2013090

Name:
4-Amino-6-(4-methoxybenzyl)-3-(2-(4-methoxybenzyli
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Mol. Formula:
C19H20N6O3

M.W.:
380.41

Type:
Small molecule

AlogP:
1.41

Polar Surface Area:
116.65

HBA:
9

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA1908231

Name:
4-Ethynyl Pyrene

Cas Number:
185506-23-4

Mol. Formula:
C18H10

M.W.:
226.28

4 activity values

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1908230

Name:
1-Ethynyl Pyrene

Cas Number:
34993-56-1

Mol. Formula:
C18H10

M.W.:
226.28

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1908226

Name:
3-Ethynyl Phenanthrene

Mol. Formula:
C16H10

M.W.:
202.26

Type:
Small molecule

AlogP:
3.97

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1908225

Name:
2-Ethynyl Phenanthrene

Mol. Formula:
C16H10

M.W.:
202.26

Type:
Small molecule

AlogP:
3.97

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1908224

Name:
2-Propynyl naphtalene

Mol. Formula:
C13H10

M.W.:
166.22

1 activity values

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
0.00

HBA:
---

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA1908223

Name:
6-Phenyl-2-hexyne

Cas Number:
34298-75-4

Mol. Formula:
C12H14

M.W.:
158.24