Compounds

Type:
Small molecule

AlogP:
3.64

Polar Surface Area:
68.01

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5207282

Name:
3-methyl-9-pentyl-9H-pyrido[3,4-b]indole

Mol. Formula:
C17H20N2

M.W.:
252.36

Type:
---

AlogP:
4.69

Polar Surface Area:
17.82

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5185290

Name:
9-isopropyl-3-methyl-9H-pyrido[3,4-b]indole

Mol. Formula:
C15H16N2

M.W.:
224.31

Type:
---

AlogP:
4.08

Polar Surface Area:
17.82

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5172149

Name:
3-methyl-9-(prop-2-yn-1-yl)-9H-pyrido[3,4-b]indole

Mol. Formula:
C15H12N2

M.W.:
220.27

Type:
---

AlogP:
3.13

Polar Surface Area:
17.82

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3593866

Name:
2-chloro-4-(piperidin-1-yl)benzoic acid

Cas Number:
313674-11-2

Mol. Formula:
C12H14ClNO2

M.W.:
239.70

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
40.54

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3593502

Name:
biphenyl-4,4'-dicarboxylic acid

Cas Number:
787-70-2

Mol. Formula:
C14H10O4

M.W.:
242.23

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
74.60

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3593501

Name:
1-(4-chlorophenyl)-4-sulfopyridinium

Mol. Formula:
C11H9ClNO3S+

M.W.:
270.72

Type:
Small molecule

AlogP:
1.86

Polar Surface Area:
58.25

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA3593500

Name:
4-cyclohexylbenzoic acid

Cas Number:
20029-52-1

Mol. Formula:
C13H16O2

M.W.:
204.27

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
37.30

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3593497

Name:
2-chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid

Cas Number:
220461-68-7

Mol. Formula:
C11H9ClN2O2

M.W.:
236.66

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.87

DETAILS

ALA3593496

Name:
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzenesulfonic ac
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Cas Number:
91088-11-8

Mol. Formula:
C11H12N2O3S

M.W.:
252.29

Type:
Small molecule

AlogP:
1.74

Polar Surface Area:
72.19

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA3593495

Name:
4-(1-methyl-1H-pyrazol-3-yl)benzoic acid

Cas Number:
915707-39-0

Mol. Formula:
C11H10N2O2

M.W.:
202.21

Type:
Small molecule

AlogP:
1.79

Polar Surface Area:
55.12

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.81

DETAILS

ALA3593492

Name:
3-chloro-5-(pyrrolidin-1-yl)picolinic acid

Mol. Formula:
C10H11ClN2O2

M.W.:
226.66

Type:
Small molecule

AlogP:
2.03

Polar Surface Area:
53.43

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA3593491

Name:
4-(Pyrrolidin-1-ylmethyl)benzoic acid

Cas Number:
159691-25-5

Mol. Formula:
C12H15NO2

M.W.:
205.26

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
40.54

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA3593490

Name:
4-(pyrrolidin-1-yl)benzoic acid

Cas Number:
22090-27-3

Mol. Formula:
C11H13NO2

M.W.:
191.23

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
40.54

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA3593489

Name:
4-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac
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Cas Number:
870540-39-9

Mol. Formula:
C15H15NO3

M.W.:
257.29

Type:
Small molecule

AlogP:
2.99

Polar Surface Area:
59.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.86

DETAILS

ALA3593488

Name:
4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac
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Cas Number:
52034-38-5

Mol. Formula:
C14H13NO3

M.W.:
243.26

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
59.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA474313

Name:
3-(4-Chlorobenzylsulfonylmethyl)-5-(2-chlorophenyl
Show More⌵

Mol. Formula:
C16H14Cl2N4O2S

M.W.:
397.29

25 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
90.87

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA473092

Name:
3-(Phenylsulfonylmethyl)-5-(2-chlorophenyl)-4H-1,2
Show More⌵

Mol. Formula:
C15H13ClN4O2S

M.W.:
348.82

18 activity values

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
90.87

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA473091

Name:
3-(Phenylsulfonylmethyl)-5-phenyl-4H-1,2,4-triazol
Show More⌵

Mol. Formula:
C15H14N4O2S

M.W.:
314.37

18 activity values

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
90.87

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA475116

Name:
2-(Phenylsulfonylmethyl)-5-phenyl-1,3,4-thiadiazol
Show More⌵

Mol. Formula:
C15H12N2O2S2

M.W.:
316.41

18 activity values