Compounds

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
55.63

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4175366

Name:
6-(Cyclopentylamino)-9-methyl-8-phenyl-9H-purine

Mol. Formula:
C17H19N5

M.W.:
293.37

14 activity values

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
55.63

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4174108

Name:
6-(Cyclopentylamino)-9-methyl-8-(4-hydroxyphenyl)-9H-purine

Mol. Formula:
C17H19N5O

M.W.:
309.37

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
75.86

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4170850

Name:
6-(Cyclopentylamino)-9-methyl-8-m-tolyl-9H-purine

Mol. Formula:
C18H21N5

M.W.:
307.40

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
55.63

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA4170460

Name:
6-(Cyclopentylamino)-9-methyl-8-p-tolyl-9H-purine

Mol. Formula:
C18H21N5

M.W.:
307.40

Type:
Small molecule

AlogP:
3.69

Polar Surface Area:
55.63

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA255907

Name:
(1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2-iodo-9H-purin-9-yl)-2,3-Show More⌵

Mol. Formula:
C22H25IN6O5

M.W.:
580.38

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
143.65

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA402574

Name:
(1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-ethynyl-9H-purin-9-yl)-2,3-diShow More⌵

Mol. Formula:
C22H21ClN6O3

M.W.:
452.90

Type:
Small molecule

AlogP:
1.10

Polar Surface Area:
125.19

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA257405

Name:
(1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(2-(trimethylsilyl)ethynyl)-9Show More⌵

Mol. Formula:
C25H29ClN6O3Si

M.W.:
525.09

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA258421

Name:
(1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(pent-1-ynyl)-9H-purin-9-yl)-Show More⌵

Mol. Formula:
C25H27ClN6O3

M.W.:
494.98

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
125.19

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA436649

Name:
methyl 6-(6-(3-chlorobenzylamino)-9-((1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methShow More⌵

Mol. Formula:
C27H29ClN6O5

M.W.:
553.02

Type:
Small molecule

AlogP:
1.82

Polar Surface Area:
151.49

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA257833

Name:
6-(6-(3-chlorobenzylamino)-9-((1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbaShow More⌵

Mol. Formula:
C26H27ClN6O5

M.W.:
538.99

14 activity values

9 unique targets

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
162.49

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA257785

Name:
(1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(6-(2-aminoethylamino)-6-oxohShow More⌵

Mol. Formula:
C28H33ClN8O4

M.W.:
581.08

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
180.31

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA256520

Name:
6-(3-((2-chloro-9-((1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)bicyclShow More⌵

Mol. Formula:
C26H27ClN6O5

M.W.:
538.99

Type:
Small molecule

AlogP:
1.73

Polar Surface Area:
162.49

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA402607

Name:
(1S,2R,3S,4R,5S)-4-(2-chloro-6-(methoxyamino)-9H-purin-9-yl)-2,3-dihydroxy-Show More⌵

Mol. Formula:
C14H17ClN6O4

M.W.:
368.78

Type:
Small molecule

AlogP:
-0.52

Polar Surface Area:
134.42

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA257573

Name:
(1S,2R,3S,4R,5S)-4-(6-(3-(6-(2-acetamidoethylamino)-6-oxohex-1-ynyl)benzylaShow More⌵

Mol. Formula:
C30H35ClN8O5

M.W.:
623.11

Type:
Small molecule

AlogP:
0.89

Polar Surface Area:
183.39

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA256312

Name:
(1S,2R,3S,4R,5S)-4-(6-(3-(6-(2-aminoethylamino)-6-oxohex-1-ynyl)benzylaminoShow More⌵

Mol. Formula:
C28H33ClN8O4

M.W.:
581.08