Compounds

6 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
63.84

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA98434

Name:
N-((3R,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-3-chloro-benzamide

Mol. Formula:
C20H20ClNO4

M.W.:
373.84

12 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA98433

Name:
N-((3R,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-2-chloro-benzamide

Mol. Formula:
C20H20ClNO4

M.W.:
373.84

4 unique targets

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA317732

Name:
N-((3R,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-2-chloro-4-fluoro-Show More⌵

Mol. Formula:
C20H19ClFNO4

M.W.:
391.83

9 activity values

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA433377

Name:
Pyrazine-2-carboxylic acid ((3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-chromanShow More⌵

Mol. Formula:
C18H19N3O4

M.W.:
341.37

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
101.41

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA100521

Name:
N-((3S,4R)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-3-chloro-benzamide

Mol. Formula:
C20H20ClNO4

M.W.:
373.84

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA318882

Name:
2-Chloro-thiophene-3-carboxylic acid ((3R,4S)-6-acetyl-3-hydroxy-2,2-dimethShow More⌵

Mol. Formula:
C18H18ClNO4S

M.W.:
379.87

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
75.63

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA98214

Name:
N-((3S,4R)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-4-fluoro-benzamide

Mol. Formula:
C20H20FNO4

M.W.:
357.38

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA98388

Name:
N-((3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-4-fluoro-benzamide

Mol. Formula:
C20H20FNO4

M.W.:
357.38

Type:
Small molecule

AlogP:
3.03

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA318906

Name:
N-((3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-3-chloro-benzamide

Mol. Formula:
C20H20ClNO4

M.W.:
373.84

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA98195

Name:
Thiophene-3-carboxylic acid ((3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-chromaShow More⌵

Mol. Formula:
C18H19NO4S

M.W.:
345.42

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
75.63

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA316885

Name:
N-((3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-2-chloro-benzamide

Mol. Formula:
C20H20ClNO4

M.W.:
373.84

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA318022

Name:
N-((3S,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-2,3-dichloro-benzaShow More⌵

Mol. Formula:
C20H19Cl2NO4

M.W.:
408.28

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA99341

Name:
N-((3R,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-2,3,5-trichloro-beShow More⌵

Mol. Formula:
C20H18Cl3NO4

M.W.:
442.73

Type:
Small molecule

AlogP:
4.85

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA95387

Name:
N-((3R,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-2,3-dichloro-benzaShow More⌵

Mol. Formula:
C20H19Cl2NO4

M.W.:
408.28

9 activity values

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA95250

Name:
N-((3R,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-2,6-dichloro-benzaShow More⌵

Mol. Formula:
C20H19Cl2NO4

M.W.:
408.28

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA99584

Name:
N-((3R,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-nicotinamide

Mol. Formula:
C19H20N2O4

M.W.:
340.38

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
88.52

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA38918

Name:
N-((3R,4S)-6-Acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl)-3-chloro-4-fluoro-Show More⌵

Mol. Formula:
C20H19ClFNO4

M.W.:
391.83

5 activity values

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA279646

Name:
3-(5-Fluoro-1H-indol-3-yl)-pyrrolidine-1-carboxylic acid [4-methoxy-3-(4-meShow More⌵

Mol. Formula:
C25H30FN5O2

M.W.:
451.55

6 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
63.84

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA15837

Name:
4-[4-(5-Fluoro-1H-indol-3-yl)-butyl]-piperazine-1-carboxylic acid [4-methoxShow More⌵

Mol. Formula:
C29H39FN6O2

M.W.:
522.67