Compounds

ALA5271696

Name:
5-amino-2-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-1H-benzo[de]isoqShow More⌵

Mol. Formula:
C22H35Cl4N5O2

M.W.:
543.37

Type:
---

AlogP:
1.72

Polar Surface Area:
113.48

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA5270664

Name:
2-(4-((4-((4-aminobutyl)amino)butyl)amino)butyl)-5-nitro-1H-benzo[de]isoquiShow More⌵

Mol. Formula:
C24H36Cl3N5O4

M.W.:
564.94

Type:
---

AlogP:
2.82

Polar Surface Area:
130.60

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5270152

Name:
5-amino-2-(3-((3-((3-aminopropyl)amino)propyl)amino)propyl)-1H-benzo[de]isoShow More⌵

Mol. Formula:
C21H33Cl4N5O2

M.W.:
529.34

Type:
---

AlogP:
1.33

Polar Surface Area:
113.48

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA5269959

Name:
2-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-5-nitro-1H-benzo[de]isoqShow More⌵

Mol. Formula:
C22H32Cl3N5O4

M.W.:
536.89

Type:
---

AlogP:
2.04

Polar Surface Area:
130.60

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA5280978

Name:
Lobophorin C

Mol. Formula:
C61H90N2O21

M.W.:
1187.38

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5280248

Name:
3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-yl 4-methylbenzoate

Mol. Formula:
C23H30O2

M.W.:
338.49

Type:
---

AlogP:
6.32

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA5279784

Name:
1,1'-((3,3'-(3,6-dimethylpyrazine-2,5-diyl)bis(acryloyl))bis(5,6-dihydropyrShow More⌵

Mol. Formula:
C22H22N4O4

M.W.:
406.44

Type:
---

AlogP:
1.75

Polar Surface Area:
100.54

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5276109

Name:
2-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-6-bromo-1H-benzo[de]isoqShow More⌵

Mol. Formula:
C22H32BrCl3N4O2

M.W.:
570.79

Type:
---

AlogP:
2.90

Polar Surface Area:
87.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5276010

Name:
2-(3-((3-((3-aminopropyl)amino)propyl)amino)propyl)-6-chloro-1H-benzo[de]isShow More⌵

Mol. Formula:
C21H30Cl4N4O2

M.W.:
512.31

Type:
---

AlogP:
2.40

Polar Surface Area:
87.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA5275524

Name:
2-(4-((4-((4-aminobutyl)amino)butyl)amino)butyl)-1H-benzo[de]isoquinoline-1Show More⌵

Mol. Formula:
C24H37Cl3N4O2

M.W.:
519.95

Type:
---

AlogP:
2.91

Polar Surface Area:
87.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA5275364

Name:
5-amino-2-(4-((4-((4-aminobutyl)amino)butyl)amino)butyl)-1H-benzo[de]isoquiShow More⌵

Mol. Formula:
C24H39Cl4N5O2

M.W.:
571.42

Type:
---

AlogP:
2.50

Polar Surface Area:
113.48

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA5274673

Name:
2-(4-((4-((3-aminopropyl)amino)butyl)amino)butyl)-1H-benzo[de]isoquinoline-Show More⌵

Mol. Formula:
C23H35Cl3N4O2

M.W.:
505.92

Type:
---

AlogP:
2.52

Polar Surface Area:
87.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5274155

Name:
2-(3-((4-((4-aminobutyl)amino)butyl)amino)propyl)-1H-benzo[de]isoquinoline-Show More⌵

Mol. Formula:
C23H35Cl3N4O2

M.W.:
505.92

Type:
---

AlogP:
2.52

Polar Surface Area:
87.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5272947

Name:
methyl (2R,4aS,6aR,6aS,14aS,14bR)-8-(6-chloro-1-methyl-indol-3-yl)-10,11-diShow More⌵

Mol. Formula:
C41H52ClNO4

M.W.:
658.32

Type:
---

AlogP:
10.07

Polar Surface Area:
49.69

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA5272777

Name:
2-(4-((4-((4-aminobutyl)amino)butyl)amino)butyl)-6-chloro-1H-benzo[de]isoquShow More⌵

Mol. Formula:
C24H36Cl4N4O2

M.W.:
554.39

Type:
---

AlogP:
3.57

Polar Surface Area:
87.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5289698

Name:
methyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dimethoxy-2,4a,6a,6a,9,14a-hexamethShow More⌵

Mol. Formula:
C41H53NO4

M.W.:
623.88

Type:
---

AlogP:
9.72

Polar Surface Area:
60.55

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA5288238

Name:
Lobophorin D

Mol. Formula:
C61H92N2O19

M.W.:
1157.40

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5288171

Name:
1,1'-((3,3'-(1,4-phenylene)bis(acryloyl))bis(5,6-dihydropyridin-2(1H)-one)

Mol. Formula:
C22H20N2O4

M.W.:
376.41

Type:
---

AlogP:
2.34

Polar Surface Area:
74.76

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA5266296

Name:
2-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-6-chloro-1H-benzo[de]isoShow More⌵

Mol. Formula:
C22H32Cl4N4O2

M.W.:
526.34

Type:
---

AlogP:
2.79

Polar Surface Area:
87.46

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA5209265

Name:
(11S,14aS)-14-acetyl-11,12-dihydro-11,14a-ethanobenzo[a]cyclohepta[kl]xanthShow More⌵

Mol. Formula:
C25H20O3

M.W.:
368.43

4 activity values

4 unique targets

Type:
---

AlogP:
5.29

Polar Surface Area:
43.37

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.55

DETAILS