Compounds

Type:
Unknown

AlogP:
-1.18

Polar Surface Area:
167.67

HBA:
11

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA4559596

Name:
(E)-3-(4-(Bis(2-chloroethyl)amino)phenyl)-1-(4-(methylsulfonyl)phenyl)prop-Show More⌵

Mol. Formula:
C20H21Cl2NO3S

M.W.:
426.37

23 activity values

Type:
Unknown

AlogP:
4.27

Polar Surface Area:
54.45

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4468627

Name:
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-(4-(bis(2-chlorShow More⌵

Mol. Formula:
C24H22Cl2F17NO2

M.W.:
750.32

5 activity values

4 unique targets

Type:
Unknown

AlogP:
9.24

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4467289

Name:
6'-O-menthiafoloylmussaenosidic acid-11-(5-O-beta-D-fructopyranosyl)ester

Mol. Formula:
C32H48O17

M.W.:
704.72

Type:
Unknown

AlogP:
-2.62

Polar Surface Area:
271.59

HBA:
17

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA4467271

Name:
6-O-nerol-8-oyl-antirrinoside

Mol. Formula:
C25H36O12

M.W.:
528.55

Type:
Unknown

AlogP:
-1.23

Polar Surface Area:
187.90

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA4464728

Name:
5-O-menthiafoloyl-6-O-foliamenthoylmacfadienoside

Mol. Formula:
C35H50O15

M.W.:
710.77

Type:
Unknown

AlogP:
-0.04

Polar Surface Area:
234.43

HBA:
15

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA4446334

Name:
(6S)-2E-2,6-dimethyl-6-hydroxyocta-2,7-dienoic acid beta-glucopyranosyl estShow More⌵

Mol. Formula:
C16H26O8

M.W.:
346.38

Type:
Unknown

AlogP:
-1.01

Polar Surface Area:
136.68

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA4440346

Name:
(E)-3-(4-(Bis(2-chloroethyl)amino)phenyl)-1-(3-methoxyphenyl)prop-2-en-1-onShow More⌵

Mol. Formula:
C20H21Cl2NO2

M.W.:
378.30

49 activity values

6 unique targets

Type:
Unknown

AlogP:
4.88

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4437828

Name:
(E)-N-(4-hydroxy-3-methoxybenzyl)-3-(2,4,5-trimethoxyphenyl)acrylamide

Mol. Formula:
C20H23NO6

M.W.:
373.41

45 activity values

4 unique targets

Type:
Unknown

AlogP:
2.76

Polar Surface Area:
86.25

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA4250273

Name:
N-isopropyl-N-(4-methoxyphenyl)-5-methylfuro[2,3-d]pyrimidin-4-amine

Mol. Formula:
C17H19N3O2

M.W.:
297.36

10 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
51.39

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4245874

Name:
N-(4-methoxyphenyl)-5-methylfuro[2,3-d]pyrimidin-4-amine

Mol. Formula:
C14H13N3O2

M.W.:
255.28

7 unique targets

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
60.18

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4242522

Name:
N-(4-ethylphenyl)-N,5-dimethylfuro[2,3-d]pyrimidin-4-amine

Mol. Formula:
C16H17N3O

M.W.:
267.33

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
42.16

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA4241638

Name:
N-ethyl-N-(4-methoxyphenyl)-5-methylfuro[2,3-d]pyrimidin-4-amine

Mol. Formula:
C16H17N3O2

M.W.:
283.33

19 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.70

Polar Surface Area:
51.39

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA4239716

Name:
N,5-dimethyl-N-(4-(methylthio)phenyl)furo[2,3-d]pyrimidin-4-amine

Mol. Formula:
C15H15N3OS

M.W.:
285.37

19 activity values

10 unique targets

Type:
Small molecule

AlogP:
4.02

Polar Surface Area:
42.16

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4237916

Name:
N-(4-methoxyphenyl)-5-methyl-N-propylfuro[2,3-d]pyrimidin-4-amine

Mol. Formula:
C17H19N3O2

M.W.:
297.36

20 activity values

10 unique targets

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
51.39

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3794405

Name:
N-(2-{2-[4-(4-bromobenzoyl)-2-methyl-phenoxy]-acetylamino}-phenyl)-2-[2-metShow More⌵

Mol. Formula:
C39H33BrN2O6

M.W.:
705.61

16 activity values

Type:
Small molecule

AlogP:
7.87

Polar Surface Area:
110.80

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3786498

Name:
1-(3-((pyrimidin-2-ylimino)methyl)-1H-indazol-6-yl)-3-(thiazol-2-yl)urea

Mol. Formula:
C16H12N8OS

M.W.:
364.39

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
120.84

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3785192

Name:
1-(3-((pyridin-3-ylimino)methyl)-1H-indazol-6-yl)-3-(1,3,4-thiadiazol-2-yl)Show More⌵

Mol. Formula:
C16H12N8OS

M.W.:
364.39

Type:
Small molecule

AlogP:
3.20

Polar Surface Area:
120.84

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3785976

Name:
1-(3-((pyridin-2-ylimino)methyl)-1H-indazol-6-yl)-3-(1,3,4-thiadiazol-2-yl)Show More⌵

Mol. Formula:
C16H12N8OS

M.W.:
364.39