Compounds

Type:
Small molecule

AlogP:
4.92

Polar Surface Area:
48.53

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA564441

Name:
2-[4-(1H-[1,2,4]-triazol-1-yl)phenyl]-1-[3-(trifluoromethyl)-benzyl]-4,6-diShow More⌵

Mol. Formula:
C23H14F5N5

M.W.:
455.39

Type:
Small molecule

AlogP:
5.63

Polar Surface Area:
48.53

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA538206

Name:
RLARIVVIRVAG-NH2

Mol. Formula:
C59H112N22O12

M.W.:
1321.69

2 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA564430

Name:
RLARIVKIRVAR-NH2

Mol. Formula:
C64H124N26O12

M.W.:
1449.87

8 activity values

2 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA563126

Name:
RLARIVPIRVAR-NH2

Mol. Formula:
C63H119N25O12

M.W.:
1418.81

12 activity values

5 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA549901

Name:
2-[4-(1H-[1,2,4]-triazol-1-yl)phenyl]-1-(4-fluorobenzyl)-4,6-difluoro-1H-beShow More⌵

Mol. Formula:
C22H14F3N5

M.W.:
405.38

Type:
Small molecule

AlogP:
4.75

Polar Surface Area:
48.53

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA556745

Name:
RLARIVVIRVAR-NH2

Mol. Formula:
C63H121N25O12

M.W.:
1420.82

10 activity values

5 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA562863

Name:
(1R*,3S*,4S*,13R*,14S*,7E,11E)-3,13,18-triacetoxy-4-hydroxycembra-7,11,15(1Show More⌵

Mol. Formula:
C26H36O9

M.W.:
492.57

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
125.43

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA556102

Name:
(1R*,3S*,4S*,13R*,14S*,7E,11E)-3,18-diacetoxy-4,13-dihydroxycembra-7,11,15(Show More⌵

Mol. Formula:
C24H34O8

M.W.:
450.53

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
119.36

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA564540

Name:
2-[4-(1H-[1,2,4]-triazol-1-yl)phenyl]-1-(2-methylbenzyl)-4,6-difluoro-1H-beShow More⌵

Mol. Formula:
C23H17F2N5

M.W.:
401.42

Type:
Small molecule

AlogP:
4.92

Polar Surface Area:
48.53

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA550243

Name:
2-[4-(1H-[1,2,4]-triazol-1-yl)phenyl]-1-(3-chlorobenzyl)-4,6-difluoro-1H-beShow More⌵

Mol. Formula:
C22H14ClF2N5

M.W.:
421.84

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
48.53

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA554750

Name:
2-[4-(1H-[1,2,4]-triazol-1-yl)phenyl]-1-(3-fluorobenzyl)-4,6-difluoro-1H-beShow More⌵

Mol. Formula:
C22H14F3N5

M.W.:
405.38

Type:
Small molecule

AlogP:
4.75

Polar Surface Area:
48.53

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA555258

Name:
GATPEDLNQKLS-NH2

Mol. Formula:
C53H90N16O20

M.W.:
1271.40

4 activity values

1 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA551803

Name:
2-[4-(1H-[1,2,4]-triazol-1-yl)phenyl]-1-(3-methoxybenzyl)-4,6-difluoro-1H-bShow More⌵

Mol. Formula:
C23H17F2N5O

M.W.:
417.42

Type:
Small molecule

AlogP:
4.62

Polar Surface Area:
57.76

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA559226

Name:
RRWRIVVIRVRR-NH2

Mol. Formula:
C74H134N32O12

M.W.:
1664.10

14 activity values

7 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA560824

Name:
(1R*,3R*,4R*,14R*,7E,11E)-13,18-dioxo-3,4-epoxycembra-7,11,15(17)-trien-16,Show More⌵

Mol. Formula:
C20H24O5

M.W.:
344.41

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
72.97

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA557212

Name:
(1R,3R,4R,13S,14R,7E,11E)-13-hydroxy-3,4-epoxycembra-7,11,15(17)-trien-16,1Show More⌵

Mol. Formula:
C20H28O4

M.W.:
332.44

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
59.06

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA563967

Name:
(1R*,3R*,4S*,9S*,13R*,14R*,7E,11E)-13,18-diacetoxy-9-hydroxy-3,4-epoxycembrShow More⌵

Mol. Formula:
C24H32O8

M.W.:
448.51

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
111.66

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA560157

Name:
(1R*,3R*,4S*,14R*,7E,11E)-18-hydroxy-13-oxo-3,4-epoxycembra-7,11,15(17)-triShow More⌵

Mol. Formula:
C20H26O5

M.W.:
346.42

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
76.13

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA561723

Name:
2-[4-(1H-[1,2,4]-triazol-1-yl)phenyl]-4,6-difluoro-1-(tosyl-methyl)-1H-benzShow More⌵

Mol. Formula:
C22H15F2N5O2S

M.W.:
451.46