Compounds

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2336785

Name:
4-methyl-(3'-hydroxy)cinnamanilide

Mol. Formula:
C16H15NO2

M.W.:
253.30

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2336362

Name:
3-hydroxy-cinnamanilide

Mol. Formula:
C15H13NO2

M.W.:
239.27

Type:
Small molecule

AlogP:
3.04

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA2336350

Name:
2-chloro-(4'-hydroxy)cinnamanilide

Mol. Formula:
C15H12ClNO2

M.W.:
273.72

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA2336346

Name:
4-methyl-(4'-hydroxy)cinnamanilide

Mol. Formula:
C16H15NO2

M.W.:
253.30

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2251563

Name:
2-chloro-(4'-methoxy)cinnamanilide

Mol. Formula:
C16H14ClNO2

M.W.:
287.75

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
38.33

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA2251562

Name:
2-chloro-(3'-chloro)cinnamanilide

Mol. Formula:
C15H11Cl2NO

M.W.:
292.17

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2251561

Name:
2-chloro-(4'-nitro)cinnamanilide

Mol. Formula:
C15H11ClN2O3

M.W.:
302.72

Type:
Small molecule

AlogP:
3.90

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251560

Name:
2-chloro-(3'-nitro)cinnamanilide

Mol. Formula:
C15H11ClN2O3

M.W.:
302.72

5 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.90

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251559

Name:
2-chloro-(2'-nitro)cinnamanilide

Mol. Formula:
C15H11ClN2O3

M.W.:
302.72

Type:
Small molecule

AlogP:
3.90

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251556

Name:
4-methoxy-cinnamanilide

Cas Number:
340258-57-3

Mol. Formula:
C16H15NO2

M.W.:
253.30

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
38.33

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2251555

Name:
3-chloro-cinnamanilide

Mol. Formula:
C15H12ClNO

M.W.:
257.72

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2251554

Name:
4-nitro-cinnamanilide

Mol. Formula:
C15H12N2O3

M.W.:
268.27

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251553

Name:
3-nitro-cinnamanilide

Cas Number:
1615697-39-6

Mol. Formula:
C15H12N2O3

M.W.:
268.27

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251551

Name:
4-methyl-(3'-chloro)cinnamanilide

Mol. Formula:
C16H14ClNO

M.W.:
271.75

Type:
Small molecule

AlogP:
4.30

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA2251550

Name:
4-methyl-(4'-nitro)cinnamanilide

Cas Number:
5246-34-4

Mol. Formula:
C16H14N2O3

M.W.:
282.30

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251549

Name:
4-methyl-(3'-nitro)cinnamanilide

Mol. Formula:
C16H14N2O3

M.W.:
282.30

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251548

Name:
4-methyl-(2'-nitro)cinnamanilide

Mol. Formula:
C16H14N2O3

M.W.:
282.30

Type:
Small molecule

AlogP:
3.56

Polar Surface Area:
72.24

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA2251545

Name:
4-nitro-(4'-methoxy)cinnamanilide

Mol. Formula:
C16H14N2O4

M.W.:
298.30

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
81.47

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA2251544

Name:
4-nitro-(3'-chloro)cinnamanilide

Mol. Formula:
C15H11ClN2O3

M.W.:
302.72