Compounds

ALA3349193

Name:
N-(4-Amino-cyclohexyl)-2-[3-(4-amino-cyclohexylamino)-5-chloro-6-methyl-2-oShow More⌵

Mol. Formula:
C21H32ClF3N6O4

M.W.:
524.97

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.27

Polar Surface Area:
128.06

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3085014

Name:
2-[3-(4-Amino-cyclohexylamino)-5-chloro-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(Show More⌵

Mol. Formula:
C22H28ClF3N6O4

M.W.:
532.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
128.06

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3085012

Name:
2-[3-(4-Amino-cyclohexylamino)-5-chloro-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(Show More⌵

Mol. Formula:
C21H26ClF3N6O4

M.W.:
518.92

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
128.06

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3085011

Name:
2-[3-(4-Amino-cyclohexylamino)-5-chloro-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(Show More⌵

Mol. Formula:
C21H26ClF3N6O4

M.W.:
518.92

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
128.06

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3085010

Name:
2-[3-(4-Amino-cyclohexylamino)-5-chloro-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-[Show More⌵

Mol. Formula:
C20H27ClF3N7O4

M.W.:
521.93

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
130.72

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA3085009

Name:
2-[3-(4-Amino-cyclohexylamino)-5-chloro-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(Show More⌵

Mol. Formula:
C22H28ClF3N6O4

M.W.:
532.95

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
128.06

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3085008

Name:
3-{2-[3-(4-Amino-cyclohexylamino)-5-chloro-6-methyl-2-oxo-2H-pyrazin-1-yl]-Show More⌵

Mol. Formula:
C22H26ClF3N6O5

M.W.:
546.93

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
145.13

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3085007

Name:
4-{2-[3-(4-Amino-cyclohexylamino)-5-chloro-6-methyl-2-oxo-2H-pyrazin-1-yl]-Show More⌵

Mol. Formula:
C22H26ClF3N6O5

M.W.:
546.93

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
145.13

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2022482

Name:
1-((4-aminoquinazolin-7-yl)methyl)-4-((5-(5-chlorothiophen-2-yl)isoxazol-3-Show More⌵

Mol. Formula:
C21H19ClN6O2S

M.W.:
454.94

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.43

Polar Surface Area:
101.38

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA556199

Name:
1-Acetyl-4-hydroxy-pyrrolidine-2-carboxylic acid [1-(benzothiazole-2-carbonShow More⌵

Mol. Formula:
C20H27ClN6O4S

M.W.:
482.99

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.00

Polar Surface Area:
164.00

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA542712

Name:
2-({5-[(Z)-amino(imino)methyl]-1H-benzimidazol-2-yl}methyl)-1H-benzimidazolShow More⌵

Mol. Formula:
C17H17ClN8

M.W.:
368.83

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
157.10

HBA:
4

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA209611

Name:
diphenyl (S)-5-amino-1-(3-(2-(2-(2-(2-(5-((3aS,4S,6aR)-2-oxo-hexahydro-1H-tShow More⌵

Mol. Formula:
C38H58N5O10PS

M.W.:
807.95

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
197.80

HBA:
12

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
30

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA377737

Name:
ethyl 10-oxo-10-(2-(2-(2-(2-(2-(2-(2-(2-(5-((3aS,4S,6aR)-2-oxo-hexahydro-1HShow More⌵

Mol. Formula:
C38H72FN4O12PS

M.W.:
859.05

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
190.24

HBA:
13

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
41

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA379174

Name:
diphenyl (S)-5-amino-1-((S)-4-amino-4-oxo-2-(3-(2-(2-(2-(2-(5-((3aS,4S,6aR)Show More⌵

Mol. Formula:
C42H64N7O12PS

M.W.:
922.05

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
269.99

HBA:
14

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
34

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA377651

Name:
diphenyl (S)-5-amino-1-((S)-1-(3-(2-(2-(2-(2-(5-((3aS,4S,6aR)-2-oxo-hexahydShow More⌵

Mol. Formula:
C43H65N6O11PS

M.W.:
905.06

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.20

Polar Surface Area:
218.11

HBA:
13

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
31

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA206951

Name:
N-(1-(4-(aminomethyl)phenyl)piperidin-4-yl)-1-(naphthalen-2-ylsulfonyl)pipeShow More⌵

Mol. Formula:
C28H34N4O3S

M.W.:
506.67

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
95.74

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA438621

Name:
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)-1,2,3,4-tetrahydroisoquinShow More⌵

Mol. Formula:
C21H30N4O2S

M.W.:
402.56

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.29

Polar Surface Area:
96.25

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA379328

Name:
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)benzo[b]thiophene-5-sulfonShow More⌵

Mol. Formula:
C20H25N3O2S2

M.W.:
403.57

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
84.22

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA415045

Name:
N-(2-((3-(4-(aminomethyl)phenyl)propyl)(methyl)amino)ethyl)naphthalene-2-suShow More⌵

Mol. Formula:
C23H29N3O2S

M.W.:
411.57

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
75.43

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA207025

Name:
N-(2-(4-(aminomethyl)phenethylamino)ethyl)naphthalene-2-sulfonamide

Mol. Formula:
C21H25N3O2S

M.W.:
383.52

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
84.22

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.50

DETAILS