Compounds

Type:
Unknown

AlogP:
3.20

Polar Surface Area:
92.28

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA4226759

Name:
4-methoxy-2-(pyridine-2-ylmethoxy)benzaldehyde

Mol. Formula:
C14H13NO3

M.W.:
243.26

15 activity values

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
48.42

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

5-methoxy-2-(pyridin-4-ylmethoxy)benzaldehyde

Name:
5-methoxy-2-(pyridine-4-ylmethoxy)benzaldehyde

Mol. Formula:
C14H13NO3

M.W.:
243.26

18 activity values

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
48.42

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4224770

Name:
5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde

Mol. Formula:
C14H13NO3

M.W.:
243.26

16 activity values

Type:
Small molecule

AlogP:
2.48

Polar Surface Area:
48.42

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4217072

Name:
((R)-2-(3,5-Dimethylbenzamido)-3-(4-(3,5-dimethylisoxazol-4-yl)phenyl)propaShow More⌵

Mol. Formula:
C34H34N4O5

M.W.:
578.67

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
137.32

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4216805

Name:
((R)-3-([1,1'-biphenyl]-4-yl)-2-(3,5-dimethylbenzamido)propanoyl)-L-tryptopShow More⌵

Mol. Formula:
C35H33N3O4

M.W.:
559.67

Type:
Small molecule

AlogP:
5.60

Polar Surface Area:
111.29

HBA:
3

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4216404

Name:
((R)-3-(4-(5-((dimethylamino)methyl)furan-2-yl)phenyl)-2-(3,5-dimethylbenzaShow More⌵

Mol. Formula:
C36H38N4O5

M.W.:
606.72

Type:
Small molecule

AlogP:
5.26

Polar Surface Area:
127.67

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4212494

Name:
((R)-2-(3,5-dimethylbenzamido)-3-(4-(pyrimidin-5-yl)phenyl)propanoyl)-L-tryShow More⌵

Mol. Formula:
C33H31N5O4

M.W.:
561.64

Type:
Small molecule

AlogP:
4.39

Polar Surface Area:
137.07

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4211954

Name:
4-(4-((R)-3-(((S)-1-Carboxy-2-(1H-indol-3-yl)ethyl)amino)-2-(3,5-dimethylbeShow More⌵

Mol. Formula:
C34H32N4O7

M.W.:
608.65

Type:
Small molecule

AlogP:
4.60

Polar Surface Area:
174.62

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4206421

Name:
((R)-2-(3,5-Dimethylbenzamido)-3-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)propanShow More⌵

Mol. Formula:
C33H33N5O4

M.W.:
563.66

Type:
Small molecule

AlogP:
4.34

Polar Surface Area:
129.11

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA4205108

Name:
((R)-2-(3,5-dimethylbenzamido)-3-(4-(furan-2-yl)phenyl)propanoyl)-L-tryptopShow More⌵

Mol. Formula:
C33H31N3O5

M.W.:
549.63

Type:
Small molecule

AlogP:
5.20

Polar Surface Area:
124.43

HBA:
4

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA4204732

Name:
((R)-2-(3,5-Dimethylbenzamido)-3-(4-(3-(hydroxymethyl)-5-methylisoxazol-4-yShow More⌵

Mol. Formula:
C34H34N4O6

M.W.:
594.67

Type:
Small molecule

AlogP:
4.39

Polar Surface Area:
157.55

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA4202611

Name:
(3,5-Dimethylbenzoyl)-D-phenylalanyl-L-tryptophan

Mol. Formula:
C29H29N3O4

M.W.:
483.57

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
111.29

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA4105140

Name:
5-((1,5-Naphthyridin-4-yl)methoxy)-2-methoxyisonicotinaldehyde

Mol. Formula:
C16H13N3O3

M.W.:
295.30

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
74.20

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4104980

Name:
5-((5-(2H-tetrazol-5-yl)pyridin-3-yl)methoxy)-2-methoxyisonicotinaldehyde

Mol. Formula:
C14H12N6O3

M.W.:
312.29

3 activity values

Type:
Small molecule

AlogP:
1.06

Polar Surface Area:
115.77

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4104213

Name:
3-((2-(1-isopropyl-1H-pyrazol-5-yl)pyridin-3-yl)methoxy)-6-methylpicolinaldShow More⌵

Mol. Formula:
C19H20N4O2

M.W.:
336.40

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
3.62

Polar Surface Area:
69.90

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4104089

Name:
5-((5-(1H-pyrazol-5-yl)pyridin-3-yl)methoxy)-2-methoxyisonicotinaldehyde

Mol. Formula:
C16H14N4O3

M.W.:
310.31

3 activity values

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
89.99

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA4103431

Name:
5-((6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-8-yl)methoxy)-2-methoxyisonicoShow More⌵

Mol. Formula:
C18H15N5O3

M.W.:
349.35

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
94.40

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4102697

Name:
8-(((4-Formyl-6-methoxypyridin-3-yl)oxy)methyl)imidazo[1,2-a]pyridine-6-carShow More⌵

Mol. Formula:
C16H12N4O3

M.W.:
308.30

Type:
Small molecule

AlogP:
2.00

Polar Surface Area:
89.51

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA4101808

Name:
2-methoxy-5-((3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methoxy)isonicotiShow More⌵

Mol. Formula:
C15H14N4O3

M.W.:
298.30