Compounds

Type:
Small molecule

AlogP:
4.16

Polar Surface Area:
68.01

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3186284

Name:
SID134214416

Mol. Formula:
C35H30BrF3N4O2

M.W.:
675.55

Type:
Small molecule

AlogP:
7.69

Polar Surface Area:
41.05

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3185119

Name:
SID160654188

Mol. Formula:
C30H39N3O7SSi

M.W.:
613.81

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3184833

Name:
SID121284594

Mol. Formula:
C19H14BrFN2O

M.W.:
385.24

Type:
Small molecule

AlogP:
5.40

Polar Surface Area:
30.44

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3183480

Name:
SID144097132

Mol. Formula:
C10H9IN2O

M.W.:
300.10

Type:
Small molecule

AlogP:
2.59

Polar Surface Area:
27.05

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA455634

Name:
2-Amino-6-(4-chloro-6-phenylsulfanyl)-4-(3-hydroxyphenyl)-pyridine-3,5-dicaShow More⌵

Mol. Formula:
C19H11ClN4OS

M.W.:
378.84

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
106.72

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA508728

Name:
2-Amino-4-furan-2-yl-6-(4-hydroxyphenylsulfanyl)-pyridine-3,5-dicarbonitrilShow More⌵

Mol. Formula:
C17H10N4O2S

M.W.:
334.36

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
119.86

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA508196

Name:
3-[6-Amino-4-(4-chlorophenyl)-3,5-dicyano-2-ylsulfanyl]-benzoic acid methylShow More⌵

Mol. Formula:
C21H13ClN4O2S

M.W.:
420.88

Type:
Small molecule

AlogP:
4.67

Polar Surface Area:
112.79

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA452518

Name:
4-[6-Amino-3,5-dicyano-4-(2,3-dihydrobenzo[1,4]dioxin-6-yl)-pyridin-2-ylsulShow More⌵

Mol. Formula:
C23H16N4O4S

M.W.:
444.47

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
131.25

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA486229

Name:
2-Amino-6-(3-chlorophenylsulfanyl)-4-(2,3-dihydrobenzo[1,4]dioxin-6-yl)-pyrShow More⌵

Mol. Formula:
C21H13ClN4O2S

M.W.:
420.88

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
104.95

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA220616

Name:
isoxazole-5-carboxylic acid (2,4-diphenyloxazol-5-yl)amide

Mol. Formula:
C19H13N3O3

M.W.:
331.33

Type:
Small molecule

AlogP:
4.25

Polar Surface Area:
81.16

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA223854

Name:
quinoline-2-carboxylic acid (2,4-diphenyloxazol-5-yl)amide

Mol. Formula:
C25H17N3O2

M.W.:
391.43

Type:
Small molecule

AlogP:
5.81

Polar Surface Area:
68.02

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA220263

Name:
N-(2,4-diphenyloxazol-5-yl)isonicotinamide

Mol. Formula:
C21H15N3O2

M.W.:
341.37

Type:
Small molecule

AlogP:
4.66

Polar Surface Area:
68.02

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA376033

Name:
N-(2,4-diphenylthiazol-5-yl)-2,2,2-trifluoroacetamide

Mol. Formula:
C17H11F3N2OS

M.W.:
348.35

Type:
Small molecule

AlogP:
4.98

Polar Surface Area:
41.99

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA223800

Name:
N-(2,4-diphenyloxazol-5-yl)-2,2,2-trifluoroacetamide

Mol. Formula:
C17H11F3N2O2

M.W.:
332.28

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
55.13

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA203034

Name:
2-Amino-6-(4-hydroxy-phenylsulfanyl)-4-thiophen-2-yl-pyridine-3,5-dicarboniShow More⌵

Mol. Formula:
C19H12N4OS

M.W.:
344.40

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
106.72

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA203198

Name:
2-amino-6-(4-chlorophenylthio)-4-phenylpyridine-3,5-dicarbonitrile

Mol. Formula:
C19H11ClN4S

M.W.:
362.85

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
86.49

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA382912

Name:
4-[6-Amino-3,5-dicyano-4-(3-methyl ester)-pyridin-2-ylsulfanyl]-benzoic aciShow More⌵

Mol. Formula:
C23H16N4O4S

M.W.:
444.47

4 activity values

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
139.09

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA370019

Name:
4-(6-Amino-3,5-dicyano-4-phenyl-pyridin-2-ylsulfanyl)-benzoic acid methyl eShow More⌵

Mol. Formula:
C21H14N4O2S

M.W.:
386.44

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
112.79

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA201484

Name:
3-(6-Amino-3,5-dicyano-4-phenyl-pyridin-2-ylsulfanyl)-benzoic acid methyl eShow More⌵

Mol. Formula:
C21H14N4O2S

M.W.:
386.44