Compounds

ALA4568550

Name:
(Z)-5-(2-(1H-Tetrazol-5-yl)-2-(3,4,5-trimethoxyphe
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Mol. Formula:
C19H20N4O5

M.W.:
384.39

73 activity values

63 unique targets

Type:
Unknown

AlogP:
2.53

Polar Surface Area:
111.61

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5280817

Name:
4-nitro-N-(4-(5,6,7-trimethoxy-4-oxo-4H-chromen-2-
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Mol. Formula:
C25H20N2O8

M.W.:
476.44

Type:
---

AlogP:
4.65

Polar Surface Area:
130.14

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4864800

Name:
6-fluoro-4-(piperazin-1-yl)quinolin-2(1H)-one

Mol. Formula:
C13H14FN3O

M.W.:
247.27

7 activity values

6 unique targets

Type:
Unknown

AlogP:
1.08

Polar Surface Area:
48.13

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA5288855

Name:
methyl 4-((4-(5,6,7-trimethoxy-4-oxo-4H-chromen-2-
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Mol. Formula:
C27H23NO8

M.W.:
489.48

Type:
---

AlogP:
4.52

Polar Surface Area:
113.30

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA4462752

Name:
5-((1-3-(9-Oxoacridin-10(9H)-yl)propyl)-1H-pyrrol-
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Mol. Formula:
C25H20N4O4

M.W.:
440.46

60 activity values

60 unique targets

Type:
Unknown

AlogP:
2.80

Polar Surface Area:
102.20

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA5269618

Name:
4-cyano-N-(4-(5,6,7-trimethoxy-4-oxo-4H-chromen-2-
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Mol. Formula:
C26H20N2O6

M.W.:
456.45

Type:
---

AlogP:
4.61

Polar Surface Area:
110.79

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4289154

Name:
(1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-5-((4-
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Mol. Formula:
C21H23N3O3S

M.W.:
397.50

61 activity values

61 unique targets

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
69.54

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4277014

Name:
(1aR,7aS,10aS,10bS,E)-5-((4-(4-Aminophenyl)-1H-1,2
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Mol. Formula:
C23H26N4O3

M.W.:
406.49

61 activity values

61 unique targets

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
95.56

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2089147

Name:
2-Amino-9,10-dimethyl-9,10-dihydroindolo[2,3-a]pyr
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Mol. Formula:
C22H17N5O

M.W.:
367.41

235 activity values

60 unique targets

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
81.63

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA1766130

Name:
(4S)-4-(4-methoxyphenyl)-3-(thiophen-2-yl)-1-(3,4,
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Mol. Formula:
C23H23NO5S

M.W.:
425.51

116 activity values

56 unique targets

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
57.23

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1169473

Name:
4'-(4-Chlorophenyl)-2,3-dihydro-1',1''-dimethyldis
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Mol. Formula:
C27H23ClN2O2

M.W.:
448.97

62 activity values

57 unique targets

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1169472

Name:
4'-(4-Chlorophenyl)-2,3-dihydro-1'-methyl-dispiro-
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Mol. Formula:
C26H21ClN2O2

M.W.:
430.93

62 activity values

57 unique targets

Type:
Small molecule

AlogP:
4.64

Polar Surface Area:
49.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1169468

Name:
2,3-Dihydro-1',1''-dimethyl-4'-(2-thienyl)-dispiro
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Mol. Formula:
C25H22N2O2S

M.W.:
420.55

62 activity values

57 unique targets

Type:
Small molecule

AlogP:
4.07

Polar Surface Area:
40.62

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1169467

Name:
2,3-Dihydro-1'-methyl-4'-(2-thienyl)-dispiro[1Hind
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Mol. Formula:
C24H20N2O2S

M.W.:
402.51

62 activity values

57 unique targets

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
49.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1169466

Name:
2,3-Dihydro-1',1''-dimethyl-4'-(4-methoxyphenyl)-d
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Mol. Formula:
C28H26N2O3

M.W.:
444.55

62 activity values

57 unique targets

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
49.85

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1169465

Name:
2,3-Dihydro-4'-(4-methoxyphenyl)-1'-methyl-dispiro
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Mol. Formula:
C27H24N2O3

M.W.:
426.51

62 activity values

57 unique targets

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA574186

Name:
3-Phenylsulfonyl-6,7,8,9-tetrhydro-5Hcyclohepta[1'
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Mol. Formula:
C17H16N2O4S2

M.W.:
376.46

14 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
89.00

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA574651

Name:
2-(3-(phenylsulfonyl)ureido)-N-propyl-5,6,7,8-tetr
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Mol. Formula:
C20H25N3O4S2

M.W.:
435.57

14 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.67

Polar Surface Area:
104.37

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA563437

Name:
(E)-3,5-Difluoro-4'-acetoxystilbene

Mol. Formula:
C16H12F2O2

M.W.:
274.27

29 activity values

15 unique targets

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA515401

Name:
4-(5-Chloro-6-fluoroindole-3-yl)-6,7-dimethoxyquin
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Mol. Formula:
C18H13ClFN3O2

M.W.:
357.77

13 activity values

13 unique targets

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
60.03

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS