Compounds

Type:
Small molecule

AlogP:
3.42

Polar Surface Area:
104.12

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA1094564

Name:
3-(2,4-diaminopyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

Mol. Formula:
C14H14N4O2

M.W.:
270.29

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
104.12

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1097863

Name:
5-((naphthalen-1-ylamino)methyl)pyrimidine-2,4-diamine

Mol. Formula:
C15H15N5

M.W.:
265.32

8 activity values

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
89.85

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA1097862

Name:
5-((4-methoxyphenylamino)methyl)pyrimidine-2,4-diamine

Mol. Formula:
C12H15N5O

M.W.:
245.29

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
99.08

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1099319

Name:
6-((2-chloro-10H-phenothiazin-10-yl)methyl)-1,3,5-triazine-2,4-diamine

Mol. Formula:
C16H13ClN6S

M.W.:
356.84

9 activity values

Type:
Small molecule

AlogP:
3.49

Polar Surface Area:
93.95

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1098478

Name:
6-((10H-phenothiazin-10-yl)methyl)-1,3,5-triazine-2,4-diamine

Mol. Formula:
C16H14N6S

M.W.:
322.40

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
93.95

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA1098477

Name:
6-((10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)methyl)-1,3,5-triazine-2,4-diaShow More⌵

Mol. Formula:
C18H18N6

M.W.:
318.38

Type:
Small molecule

AlogP:
2.47

Polar Surface Area:
93.95

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA611984

Name:
2,4-Diamino-5-methyl-6-(2'-isopropyl-6'-methylphenylsulfanyl)-furo[2,3-d]pyShow More⌵

Mol. Formula:
C17H20N4OS

M.W.:
328.44

8 unique targets

Type:
Small molecule

AlogP:
4.28

Polar Surface Area:
90.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA598293

Name:
2,4-Diamino-5-methyl-6-(3',4'-dimethoxyphenylsulfanyl)-furo[2,3-d]pyrimidinShow More⌵

Mol. Formula:
C15H16N4O3S

M.W.:
332.39

8 unique targets

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
109.42

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA598292

Name:
2,4-Diamino-5-methyl-6-(3'-methoxyphenylsulfanyl)-furo[2,3-d]pyrimidine

Mol. Formula:
C14H14N4O2S

M.W.:
302.36

8 unique targets

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
100.19

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA150382

Name:
6-[(4-Bromo-3-methyl-phenylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidine-Show More⌵

Mol. Formula:
C16H17BrN6

M.W.:
373.26

Type:
Small molecule

AlogP:
3.18

Polar Surface Area:
102.74

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA151129

Name:
6-[(3,4-Dimethoxy-phenylamino)-methyl]-5-methoxymethyl-pyrido[2,3-d]pyrimidShow More⌵

Mol. Formula:
C18H22N6O3

M.W.:
370.41

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
130.43

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA151367

Name:
5-Methyl-6-(naphthalen-2-ylaminomethyl)-pyrido[2,3-d]pyrimidine-2,4-diamine

Mol. Formula:
C19H18N6

M.W.:
330.40

2 activity values

Type:
Small molecule

AlogP:
3.26

Polar Surface Area:
102.74

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA150082

Name:
6-[(9H-Fluoren-2-ylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamShow More⌵

Mol. Formula:
C22H20N6

M.W.:
368.44

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
102.74

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA151451

Name:
6-(Fluoranthen-3-ylaminomethyl)-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diaminShow More⌵

Mol. Formula:
C25H20N6

M.W.:
404.48

Type:
Small molecule

AlogP:
4.91

Polar Surface Area:
102.74

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA151958

Name:
5-Methyl-6-(quinolin-5-ylaminomethyl)-pyrido[2,3-d]pyrimidine-2,4-diamine

Mol. Formula:
C18H17N7

M.W.:
331.38

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
115.63

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA151543

Name:
6-[2-(3,5-Dimethoxy-phenyl)-ethyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diaShow More⌵

Mol. Formula:
C18H21N5O2

M.W.:
339.40

Type:
Small molecule

AlogP:
2.30

Polar Surface Area:
109.17

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA149351

Name:
6-[(2,5-Dimethoxy-phenylamino)-methyl]-5-ethyl-pyrido[2,3-d]pyrimidine-2,4-Show More⌵

Mol. Formula:
C18H22N6O2

M.W.:
354.41

Type:
Small molecule

AlogP:
2.38

Polar Surface Area:
121.20

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA347088

Name:
6-[(2-Difluoromethoxy-phenylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidineShow More⌵

Mol. Formula:
C16H16F2N6O

M.W.:
346.34

Type:
Small molecule

AlogP:
2.71

Polar Surface Area:
111.97

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA358195

Name:
6-[(4-Ethoxy-3-methoxy-phenylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidinShow More⌵

Mol. Formula:
C18H22N6O2

M.W.:
354.41