Compounds

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
64.43

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2286354

Name:
4-pentenyl(R)-(+)-2-[N-(1H-imidazol-1-ylcarbonyl)m
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Mol. Formula:
C14H21N3O3

M.W.:
279.34

8 activity values

Type:
Small molecule

AlogP:
2.07

Polar Surface Area:
64.43

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA2286352

Name:
(S)-(-)-4-pentenyl 2-[(2-furanylmethyl)(1H-imidazo
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Mol. Formula:
C18H23N3O4

M.W.:
345.40

18 activity values

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
77.57

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2286351

Name:
(R)-(+)-4-pentenyl 2-[(2-furanylmethyl)(1H-imidazo
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Mol. Formula:
C18H23N3O4

M.W.:
345.40

20 activity values

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
77.57

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2286350

Name:
rac-pent-4-enyl N-furfuryl-N-imidazol-l-ylcarbonyl
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Cas Number:
101903-30-4

Mol. Formula:
C18H23N3O4

M.W.:
345.40

11 activity values

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
77.57

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA2269732

Name:
trans-7-(4-Chlorobenzyl)-2,2-dimethyl-l-(1H-1,2,4-
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Mol. Formula:
C19H26ClN3O

M.W.:
347.89

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2269731

Name:
cis-7-(4-Chlorobenzyl)-2,2-dimethyl-l-(1H-1,2,4-tr
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Mol. Formula:
C19H26ClN3O

M.W.:
347.89

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA2269730

Name:
trans-5-(4-Chlorobenzyl)-2,2-dimethyl-l-(1H-1,2,4-
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Mol. Formula:
C18H24ClN3O

M.W.:
333.86

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2269729

Name:
cis-5-(4-Chlorobenzyl)-2,2-dimethyl-l-(1H-1,2,4-tr
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Mol. Formula:
C18H24ClN3O

M.W.:
333.86

Type:
Small molecule

AlogP:
3.73

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.93

DETAILS

ALA2269728

Name:
trans-5-(4-Chlorobenzyl)-2,2-dimethyl-l-(1H-1,2,4-
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Mol. Formula:
C17H22ClN3O

M.W.:
319.84

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA2269727

Name:
cis-5-(4-Chlorobenzyl)-2,2-dimethyl-l-(1H-1,2,4-tr
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Cas Number:
115850-27-6

Mol. Formula:
C17H22ClN3O

M.W.:
319.84

Type:
Small molecule

AlogP:
3.34

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA2269726

Name:
trans-2-(4-chlorobenzyl)-1-(1H-1,2,4-triazol-1-ylm
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Mol. Formula:
C17H22ClN3O

M.W.:
319.84

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2269725

Name:
cis-2-(4-chlorobenzyl)-1-(1H-1,2,4-triazol-1-ylmet
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Mol. Formula:
C17H22ClN3O

M.W.:
319.84

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA2269724

Name:
trans-2-(4-chlorobenzyl)-1-(1H-1,2,4-triazol-1-ylm
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Mol. Formula:
C16H20ClN3O

M.W.:
305.81

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA2269723

Name:
cis-2-(4-chlorobenzyl)-1-(1H-1,2,4-triazol-1-ylmet
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Mol. Formula:
C16H20ClN3O

M.W.:
305.81

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
50.94

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA2269722

Name:
trans-2-(4-chlorobenzyl)-1-(1H-1,2,4-triazol-1-ylm
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Mol. Formula:
C15H18ClN3O

M.W.:
291.78