Compounds

ALA4294910

Name:
N-(4-(1-(Hydroxyimino)ethylphenyl)-2-(5-amino-3-(3,4,5-trimethoxyphenyl)-1HShow More⌵

Mol. Formula:
C21H24N6O5

M.W.:
440.46

41 activity values

40 unique targets

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
146.11

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4288175

Name:
(-)-Dactylolide

Mol. Formula:
C23H28O5

M.W.:
384.47

12 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
69.67

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA3216203

Name:
6-[3-(4-aminopiperidinyl)-1-propyl]-5,6-dihydro-2,3-dimethoxy-8,9-methyleneShow More⌵

Mol. Formula:
C27H31Cl2N3O6

M.W.:
564.47

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
105.25

HBA:
9

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3215759

Name:
3-[(1-methylpiperazinyl)-1-propyl]-5,6-dihydro-2,3-dimethoxy-8,9-methylenedShow More⌵

Mol. Formula:
C27H31Cl2N3O6

M.W.:
564.47

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.60

Polar Surface Area:
82.47

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA2312893

Name:
Ethyl 2-[(6-(3-Aminopropyl)-5,11-dioxo-6,11-dihydro-5Hindeno[1,2-c]isoquinoShow More⌵

Mol. Formula:
C23H24ClN3O4

M.W.:
441.92

9 activity values

9 unique targets

Type:
Small molecule

AlogP:
2.54

Polar Surface Area:
103.42

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA2312883

Name:
Methyl 6-[(6-(3-Aminopropyl)-5,11-dioxo-6,11-dihydro-5Hindeno[1,2-c]isoquinShow More⌵

Mol. Formula:
C26H27N3O5

M.W.:
461.52

10 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.23

Polar Surface Area:
120.49

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA2312571

Name:
Methyl 3-[(6-(3-Aminopropyl)-5,11-dioxo-6,11-dihydro-5Hindeno[1,2-c]isoquinShow More⌵

Mol. Formula:
C23H21N3O5

M.W.:
419.44

15 activity values

11 unique targets

Type:
Small molecule

AlogP:
2.06

Polar Surface Area:
120.49

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA2235176

Name:
6-(4-bromophenyl)-4-(1-methyl-1H-pyrrol-2-yl)-2-oxo-1,2-dihydropyridine-3-cShow More⌵

Mol. Formula:
C17H12BrN3O

M.W.:
354.21

20 activity values

20 unique targets

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
61.58

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA1958381

Name:
2-Methyl-3-(2-methylphenyl)-7-amino-4(3H)-quinazolinthione

Mol. Formula:
C16H15N3S

M.W.:
281.38

28 activity values

28 unique targets

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
43.84

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA1784972

Name:
1-(1-(methylsulfonyl)piperidin-4-yl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[Show More⌵

Mol. Formula:
C22H24N6O2S

M.W.:
436.54

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
107.00

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA557541

Name:
6-{3-[2-(1,2,4)]-triazolyl-1-propyl}-5,6-dihydro-2,3-dimethoxy-8,9-methylenShow More⌵

Mol. Formula:
C24H21ClN4O6

M.W.:
496.91

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
106.70

HBA:
10

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA500613

Name:
cribrostatin 3

Mol. Formula:
C16H16N2O4

M.W.:
300.31

62 activity values

55 unique targets

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
99.35

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA214485

Name:
3-[(thiomorpholinyl)-1-propyl]-5,6-dihydro-2,3-dimethoxy-8,9-methylenedioxyShow More⌵

Mol. Formula:
C26H26N2O6S

M.W.:
494.57

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
79.23

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

Indotecan

Name:
3-[(morpholinyl)-1-propyl]-5,6-dihydro-2,3-dimethoxy-8,9-methylenedioxy-5,1Show More⌵

Mol. Formula:
C26H26N2O7

M.W.:
478.50

38 activity values

13 unique targets

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
88.46

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA217241

Name:
3-[(1-hydroxyethyl-piperazine)-1-propyl]-5,6-dihydro-2,3-dimethoxy-8,9-methShow More⌵

Mol. Formula:
C28H31N3O7

M.W.:
521.57

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
102.70

HBA:
10

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA385271

Name:
6-[3-pyrazolyl-1-propyl]-5,6-dihydro-2,3-dimethoxy-8,9-methylenedioxy-5,11-Show More⌵

Mol. Formula:
C25H21N3O6

M.W.:
459.46

8 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
93.81

HBA:
9

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA342160

Name:
(5,11-Dioxo-5,11-dihydro-indeno[1,2-c]isoquinolin-6-yl)-acetic acid methyl Show More⌵

Mol. Formula:
C19H13NO4

M.W.:
319.32

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
2.39

Polar Surface Area:
65.37

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS