Compounds

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1946965

Name:
(2-Benzyl-6-bromo-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic aciShow More⌵

Mol. Formula:
C20H17BrN2O2S

M.W.:
429.34

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1946964

Name:
[2-(4-Bromobenzyl)-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic acShow More⌵

Mol. Formula:
C20H17BrN2O2S

M.W.:
429.34

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA1946963

Name:
[1-thioxo-2-(4-trifluoromethylbenzyl)-1,2,3,4-tetrahydro-beta-carbolin-9-ylShow More⌵

Mol. Formula:
C21H17F3N2O2S

M.W.:
418.44

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1946962

Name:
[2-(4-Bromo-2-fluorobenzyl)-6-fluoro-1-thioxo-1,2,3,4-tetrahydro-beta-carboShow More⌵

Mol. Formula:
C20H15BrF2N2O2S

M.W.:
465.32

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1946961

Name:
[6-Fluoro-1-thioxo-2-(4-trifluoromethylbenzyl)-1,2,3,4-tetrahydro-beta-carbShow More⌵

Mol. Formula:
C21H16F4N2O2S

M.W.:
436.43

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA1946960

Name:
(2-Benzyl-6-fluoro-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic acShow More⌵

Mol. Formula:
C20H17FN2O2S

M.W.:
368.43

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA1946959

Name:
(2-Benzyl-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic acid

Mol. Formula:
C20H18N2O2S

M.W.:
350.44

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1946958

Name:
[2-(4-fluorobenzyl)-6-fluoro-1-oxo-1,2,3,4-tetrahydro-beta-cabolin-9-yl]aceShow More⌵

Mol. Formula:
C20H16F2N2O3

M.W.:
370.36

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
62.54

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA1944862

Name:
(2-Benzyl-6-carboxy-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic aShow More⌵

Mol. Formula:
C21H18N2O4S

M.W.:
394.45

7 activity values

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
82.77

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1944861

Name:
(2-Benzyl-6-hydroxy-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic aShow More⌵

Mol. Formula:
C20H18N2O3S

M.W.:
366.44

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
65.70

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1944860

Name:
(5,7-Difluoro-2-phenylethyl-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)Show More⌵

Mol. Formula:
C21H18F2N2O2S

M.W.:
400.45

Type:
Small molecule

AlogP:
3.78

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA1944859

Name:
(2-Phenyl-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic acid

Mol. Formula:
C19H16N2O2S

M.W.:
336.42

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA1944858

Name:
(2-Benzyl-5,7-difluoro-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetiShow More⌵

Mol. Formula:
C20H16F2N2O2S

M.W.:
386.42

Type:
Small molecule

AlogP:
3.74

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1944857

Name:
(2-Benzyl-5,7-dichloro-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetiShow More⌵

Mol. Formula:
C20H16Cl2N2O2S

M.W.:
419.33

Type:
Small molecule

AlogP:
4.77

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA1944856

Name:
(2-Benzyl-6-iso-propyl-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetiShow More⌵

Mol. Formula:
C23H24N2O2S

M.W.:
392.52

Type:
Small molecule

AlogP:
4.58

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1944855

Name:
(2-Benzyl-6-methoxy-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic aShow More⌵

Mol. Formula:
C21H20N2O3S

M.W.:
380.47

7 activity values

Type:
Small molecule

AlogP:
3.47

Polar Surface Area:
54.70

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1944854

Name:
(2-Benzyl-6-iodo-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic acid

Mol. Formula:
C20H17IN2O2S

M.W.:
476.34

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA1944853

Name:
(2-Benzyl-6-chloro-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)acetic acShow More⌵

Mol. Formula:
C20H17ClN2O2S

M.W.:
384.89

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
45.47

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1944852

Name:
[2-(4-Bromo-2-fluorobenzyl)-1-thioxo-1,2,3,4-tetrahydro-beta-carbolin-9-yl)Show More⌵

Mol. Formula:
C20H16BrFN2O2S

M.W.:
447.33