Compounds

Type:
Small molecule

AlogP:
0.79

Polar Surface Area:
45.46

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1259232

Name:
1-Methyl-4-(8-(1-methyl-1H-pyrazol-3-yl)-10,11-dihydrodibenzo[b,f]thiepin-1Show More⌵

Mol. Formula:
C23H26N4S

M.W.:
390.56

Type:
Small molecule

AlogP:
4.08

Polar Surface Area:
24.30

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1259231

Name:
1-Methyl-4-(8-(1-methyl-1H-pyrazol-5-yl)-10,11-dihydrodibenzo[b,f]thiepin-1Show More⌵

Mol. Formula:
C23H26N4S

M.W.:
390.56

Type:
Small molecule

AlogP:
4.08

Polar Surface Area:
24.30

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1259217

Name:
1-Methyl-4-(8-(1-methyl-1H-tetrazol-5-yl)-10,11-dihydrodibenzo[b,f]thiepin-Show More⌵

Mol. Formula:
C21H24N6S

M.W.:
392.53

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
50.08

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1259216

Name:
1-Methyl-4-(8-(2-methyl-2H-tetrazol-5-yl)-10,11-dihydrodibenzo[b,f]thiepin-Show More⌵

Mol. Formula:
C21H24N6S

M.W.:
392.53

5 unique targets

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
50.08

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1259190

Name:
(S)-N-((11-(4-methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl)mShow More⌵

Mol. Formula:
C24H31N3OS

M.W.:
409.60

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
35.58

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1259189

Name:
(R)-N-((11-(4-methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl)mShow More⌵

Mol. Formula:
C24H31N3OS

M.W.:
409.60

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
35.58

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA1259188

Name:
1-(2-(4-(1-(4-fluorophenyl)-5-((2-methyl-2H-tetrazol-5-yl)methyl)-1H-indol-Show More⌵

Mol. Formula:
C27H31FN8O

M.W.:
502.60

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
84.11

HBA:
7

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA1259187

Name:
N-((1-(4-fluorophenyl)-3-(1-(2-(2-oxoimidazolidin-1-yl)ethyl)piperidin-4-ylShow More⌵

Mol. Formula:
C27H32FN5O2

M.W.:
477.58

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
69.61

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1259174

Name:
(S)-N-((11-(4-methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl)mShow More⌵

Mol. Formula:
C22H27N3OS

M.W.:
381.55

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
35.58

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA1259173

Name:
(R)-N-((11-(4-methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl)mShow More⌵

Mol. Formula:
C22H27N3OS

M.W.:
381.55

Type:
Small molecule

AlogP:
3.32

Polar Surface Area:
35.58

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA1259172

Name:
1-(2-(4-(5-(aminomethyl)-1-(4-fluorophenyl)-1H-indol-3-yl)piperidin-1-yl)etShow More⌵

Mol. Formula:
C25H30FN5O

M.W.:
435.55

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
66.53

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1259158

Name:
N-((11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl)methyShow More⌵

Mol. Formula:
C25H33N3OS

M.W.:
423.63

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
35.58

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1259113

Name:
(11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl)methanamShow More⌵

Mol. Formula:
C20H25N3S

M.W.:
339.51

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
32.50

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA1259112

Name:
11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carbonitrilShow More⌵

Mol. Formula:
C20H21N3S

M.W.:
335.48

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
30.27

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA1259098

Name:
1-(8-Mesityl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine

Mol. Formula:
C28H32N2S

M.W.:
428.65

Type:
Small molecule

AlogP:
6.27

Polar Surface Area:
6.48

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1259097

Name:
1-(8-(2,5-Dimethylphenyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpShow More⌵

Mol. Formula:
C27H30N2S

M.W.:
414.62

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
6.48

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1259080

Name:
1-(8-(2,3-Dimethylphenyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpShow More⌵

Mol. Formula:
C27H30N2S

M.W.:
414.62

Type:
Small molecule

AlogP:
5.97

Polar Surface Area:
6.48

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1259079

Name:
1-Methyl-4-(8-p-tolyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-piperazine

Mol. Formula:
C26H28N2S

M.W.:
400.59

Type:
Small molecule

AlogP:
5.66

Polar Surface Area:
6.48

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA1259063

Name:
1-Methyl-4-(8-m-tolyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-piperazine

Mol. Formula:
C26H28N2S

M.W.:
400.59