Compounds

Type:
Small molecule

AlogP:
5.53

Polar Surface Area:
69.03

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2263284

Name:
4-Benzoyl-1-(4-carboxy-phenyl)-5-phenyl-1H-pyrazol
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Mol. Formula:
C24H16N2O5

M.W.:
412.40

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
109.49

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2263282

Name:
4-[6-(4-Carboxy-phenyl)-7-oxo-3,4-diphenyl-6,7-dih
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Mol. Formula:
C30H20N4O3

M.W.:
484.52

Type:
Small molecule

AlogP:
5.60

Polar Surface Area:
90.01

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2263281

Name:
4-(6-Methyl-7-oxo-3,4-diphenyl-6,7-dihydro-pyrazol
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Mol. Formula:
C25H18N4O3

M.W.:
422.44

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
90.01

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2263280

Name:
4-(7-Oxo-3,4,6-triphenyl-6,7-dihydro-pyrazolo[3,4-
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Mol. Formula:
C24H16N4O3

M.W.:
408.42

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
100.87

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA2263279

Name:
4-Benzoyl-1-(4-cyano-phenyl)-5-phenyl-1H-pyrazole-
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Mol. Formula:
C24H14N4O

M.W.:
374.40

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
82.47

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2263274

Name:
4-Benzoyl-1-(4-diethylcarbamoyl-phenyl)-5-phenyl-1
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Mol. Formula:
C32H34N4O3

M.W.:
522.65

Type:
Small molecule

AlogP:
5.73

Polar Surface Area:
75.51

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2263273

Name:
4-Benzoyl-1-(4-ethylcarbamoyl-phenyl)-5-phenyl-1H-
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Mol. Formula:
C28H26N4O3

M.W.:
466.54

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
93.09

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2263270

Name:
4-Benzoyl-1-(4-butoxycarbonyl-phenyl)-5-phenyl-1H-
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Mol. Formula:
C32H32N2O3

M.W.:
492.62

Type:
Small molecule

AlogP:
7.52

Polar Surface Area:
69.03

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA2263269

Name:
4-Benzoyl-1-(4-isopropoxycarbonyl-phenyl)-5-phenyl
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Mol. Formula:
C30H28N2O3

M.W.:
464.57

Type:
Small molecule

AlogP:
6.45

Polar Surface Area:
69.03

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2234339

Name:
1-(4-Bromophenyl)-3-(furan-2-yl)-3-(phenylthio)pro
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Mol. Formula:
C19H15BrO2S

M.W.:
387.30

16 activity values

Type:
Small molecule

AlogP:
6.15

Polar Surface Area:
30.21

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2234338

Name:
1-(3-Bromophenyl)-3-(furan-2-yl)-3-(phenylthio)pro
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Mol. Formula:
C19H15BrO2S

M.W.:
387.30

Type:
Small molecule

AlogP:
6.15

Polar Surface Area:
30.21

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1945786

Name:
(3S,6S,9S,12S)-1-((S)-1-((3S,6S,9S,15S,21S)-1-((3R
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Mol. Formula:
C109H149N27O27S2

M.W.:
2333.69

23 activity values

12 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1945785

Name:
(S)-2-((S)-2-((2S,3S)-2-((S)-1-((3S,6S,9S,15S)-1-(
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Mol. Formula:
C94H130N24O22S2

M.W.:
2012.35

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1945784

Name:
(S)-2-((S)-2-((S)-2-((2S,3S)-2-((S)-1-((3S,6S,9S,1
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Mol. Formula:
C98H143N23O26S2

M.W.:
2123.49

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1945677

Name:
(3S,6S,9S,12S)-1-((S)-1-((3S,6S,9S,15S,21S)-1-((3R
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Mol. Formula:
C96H142N22O27S2

M.W.:
2100.45

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1945676

Name:
3-[(1R,4S,7S,10S,22S,28S,31S,34S,37R,40S,46S,49S,5
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Mol. Formula:
C80H115N23O21S2

M.W.:
1799.07