Compounds

Type:
Small molecule

AlogP:
6.11

Polar Surface Area:
69.90

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3902121

Name:
US9365546, 284

Mol. Formula:
C26H23ClF2N4O3

M.W.:
512.94

4 activity values

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
90.13

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

MMI-0100

Name:
YARAAARQARAKALARQLGVAA

Mol. Formula:
C98H171N37O26

M.W.:
2283.68

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3810309

Name:
KKKALNRQLGVAA

Mol. Formula:
C61H113N21O16

M.W.:
1396.71

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3706789

Name:
2-(1,3-Diamino-2-cyano-6-hydroxy-9,9a-dihydro-4aH-xanthen-9-yl)-malononitriShow More⌵

Mol. Formula:
C17H11N5O2

M.W.:
317.31

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
152.87

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3706788

Name:
2-(1,3-Diamino-2-cyano-6-methoxy-9,9a-dihydro-4aH-xanthen-9-yl)-malononitriShow More⌵

Mol. Formula:
C18H13N5O2

M.W.:
331.34

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
141.87

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3706787

Name:
1,3-Diamino-6-hydroxy-9-phenyl-9,9a-dihydro-4aH-xanthene-2-carbonitrile

Mol. Formula:
C20H15N3O2

M.W.:
329.36

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
105.29

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3706786

Name:
2-(1,3-Diamino-2-cyano-7-hydroxy-9,9a-dihydro-4aH-xanthen-9-yl)-malononitriShow More⌵

Mol. Formula:
C17H11N5O2

M.W.:
317.31

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
152.87

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3706785

Name:
2-(1,3-Diamino-7-bromo-2-cyano-9,9a-dihydro-4aH-xanthen-9-yl)-malononitrile

Mol. Formula:
C17H10BrN5O

M.W.:
380.20

Type:
Small molecule

AlogP:
3.39

Polar Surface Area:
132.64

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3706784

Name:
2-(1,3-Diamino-2-cyano-7-methoxy-9,9a-dihydro-4aH-xanthen-9-yl)-malononitriShow More⌵

Mol. Formula:
C18H13N5O2

M.W.:
331.34

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
141.87

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3706783

Name:
3-Amino-6,7-dihydroxy-1-(2-hydroxy-ethylamino)-9,9a-dihydro-4aH-xanthene-2-Show More⌵

Mol. Formula:
C16H15N3O4

M.W.:
313.31

Type:
Small molecule

AlogP:
1.65

Polar Surface Area:
131.76

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3706782

Name:
1,3-Diamino-6-(pyrrolidin-1-ylmethoxy)-9,9a-dihydro-4aH-xanthene-2-carbonitShow More⌵

Mol. Formula:
C19H20N4O2

M.W.:
336.40

Type:
Small molecule

AlogP:
2.85

Polar Surface Area:
97.53

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3706781

Name:
1,3-Diamino-6,7-dihydroxy-9,9a-dihydro-4aH-xanthene-2-carbonitrile

Mol. Formula:
C14H11N3O3

M.W.:
269.26

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
125.52

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3706780

Name:
1,3-Diamino-6-methoxy-9-phenyl-9,9a-dihydro-4aH-xanthene-2-carbonitrile

Mol. Formula:
C21H17N3O2

M.W.:
343.39

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
94.29

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3706779

Name:
1,3-Diamino-5,6-dihydroxy-9,9a-dihydro-4aH-xanthene-2-carbonitrile

Mol. Formula:
C14H11N3O3

M.W.:
269.26

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
125.52

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3706778

Name:
1,3-Diamino-6-ethoxy-7-hydroxy-9,9a-dihydro-4aH-xanthene-2-carbonitrile

Mol. Formula:
C16H15N3O3

M.W.:
297.31

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
114.52

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3706777

Name:
1,3-Diamino-6,8-dihydroxy-9,9a-dihydro-4aH-xanthene-2-carbonitrile

Mol. Formula:
C14H11N3O3

M.W.:
269.26

Type:
Small molecule

AlogP:
1.83

Polar Surface Area:
125.52

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3706776

Name:
1,3-Diamino-6-[1,4]dioxan-2-yl-7-hydroxy-9,9a-dihydro-4aH-xanthene-2-carbonShow More⌵

Mol. Formula:
C18H17N3O4

M.W.:
339.35

Type:
Small molecule

AlogP:
2.21

Polar Surface Area:
123.75

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3706775

Name:
1,3-Diamino-9,9a-dihydro-4aH-xanthene-2-carbonitrile

Mol. Formula:
C14H11N3O

M.W.:
237.26

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
85.06

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3706774

Name:
1,3,7-Triamino-9,9a-dihydro-4aH-xanthene-2-carbonitrile

Mol. Formula:
C14H12N4O

M.W.:
252.28