Compounds

Type:
Unknown

AlogP:
3.52

Polar Surface Area:
145.65

HBA:
10

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4538570

Name:
N-(5-(benzo[b]thiophen-2-yl)-6-(2-(5-(methylthio)pyrimidin-2-yloxy)ethoxy)pShow More⌵

Mol. Formula:
C29H29N5O4S3

M.W.:
607.78

Type:
Unknown

AlogP:
6.43

Polar Surface Area:
116.19

HBA:
10

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4525321

Name:
4-tert-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl)benzShow More⌵

Mol. Formula:
C23H27N3O6S

M.W.:
473.55

3 activity values

Type:
Unknown

AlogP:
3.75

Polar Surface Area:
119.87

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA4524100

Name:
Sarafotoxin S6c

Mol. Formula:
C103H147N27O37S5

M.W.:
2515.80

4 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4524099

Name:
Sarafotoxin S6b

Mol. Formula:
C110H159N27O34S5

M.W.:
2563.97

5 activity values

3 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4451582

Name:
3-(6-(4-tert-butylphenylsulfonamido)-5-(2-methoxyphenoxy)-2-morpholinopyrimShow More⌵

Mol. Formula:
C37H45N5O7S

M.W.:
703.86

2 activity values

Type:
Unknown

AlogP:
6.74

Polar Surface Area:
141.21

HBA:
10

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4444693

Name:
N-(6-(2-methoxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)-2-phenylShow More⌵

Mol. Formula:
C26H27N5O6S

M.W.:
537.60

Type:
Unknown

AlogP:
3.74

Polar Surface Area:
134.65

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3400999

Name:
4-(Benzo[d][1,3]dioxol-4-ylmethoxy)-2-(3-cyano-1-phenylpropoxy)benzoic acid

Mol. Formula:
C25H21NO6

M.W.:
431.44

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
98.01

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3400997

Name:
4-(5-(Benzo[c][1,2,5]thiadiazol-4-ylmethoxy)-2-cyanophenoxy)-4-phenylbutanoShow More⌵

Mol. Formula:
C24H19N3O4S

M.W.:
445.50

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
105.33

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3400995

Name:
4-(5-(Benzo[d][1,3]dioxol-4-ylmethoxy)-2-cyanophenoxy)-4-phenylbutanoic aciShow More⌵

Mol. Formula:
C25H21NO6

M.W.:
431.44

Type:
Small molecule

AlogP:
4.85

Polar Surface Area:
98.01

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA3400994

Name:
4-(5-(Benzyloxy)-2-cyanophenoxy)-4-phenylbutanoic acid

Mol. Formula:
C24H21NO4

M.W.:
387.44

Type:
Small molecule

AlogP:
5.12

Polar Surface Area:
79.55

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3400993

Name:
2-(3-Carboxy-1-phenylpropoxy)-4-((3-methoxybenzyl)-oxy)benzoic acid

Mol. Formula:
C25H24O7

M.W.:
436.46

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
102.29

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3400992

Name:
2-(3-Carboxy-1-phenylpropoxy)-4-((4-methoxybenzyl)-oxy)benzoic acid

Mol. Formula:
C25H24O7

M.W.:
436.46

Type:
Small molecule

AlogP:
4.96

Polar Surface Area:
102.29

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3400991

Name:
2-(3-Carboxy-1-phenylpropoxy)-4-((4-chlorobenzyl)oxy)benzoic acid

Mol. Formula:
C24H21ClO6

M.W.:
440.88

Type:
Small molecule

AlogP:
5.60

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3400990

Name:
4-(Benzyloxy)-2-(3-carboxy-1-phenylpropoxy)benzoic acid

Mol. Formula:
C24H22O6

M.W.:
406.43

Type:
Small molecule

AlogP:
4.95

Polar Surface Area:
93.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3400987

Name:
4-(2-Acetyl-5-((3-methoxybenzyl)oxy)phenoxy)-4-phenylbutanoic acid

Mol. Formula:
C26H26O6

M.W.:
434.49

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
82.06

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3400986

Name:
4-(2-Acetyl-5-((4-methoxybenzyl)oxy)phenoxy)-4-phenylbutanoic acid

Mol. Formula:
C26H26O6

M.W.:
434.49

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
82.06

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3400985

Name:
4-(2-Acetyl-5-((4-chlorobenzyl)oxy)phenoxy)-4-phenylbutanoic acid

Mol. Formula:
C25H23ClO5

M.W.:
438.91

Type:
Small molecule

AlogP:
6.11

Polar Surface Area:
72.83

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3144850

Name:
4-Benzo[1,3]dioxol-5-ylmethyl-2-(3-methoxy-benzyl)-5-(4-nitro-phenyl)-2H-pyShow More⌵

Mol. Formula:
C25H21N3O6

M.W.:
459.46

2 activity values

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
108.62

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3144846

Name:
4-Benzo[1,3]dioxol-5-ylmethyl-2-(3-methoxy-benzyl)-5-methyl-2H-pyrazol-3-ol

Mol. Formula:
C20H20N2O4

M.W.:
352.39

2 activity values