Compounds

Type:
Unknown

AlogP:
3.54

Polar Surface Area:
84.83

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4649318

Name:
5-isopropyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-pyrimShow More⌵

Mol. Formula:
C27H33N7O2

M.W.:
487.61

Type:
Unknown

AlogP:
4.12

Polar Surface Area:
77.07

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA4648947

Name:
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-11-sec-butyl-pyrimShow More⌵

Mol. Formula:
C28H35N7O2

M.W.:
501.64

Type:
Unknown

AlogP:
4.51

Polar Surface Area:
77.07

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4648454

Name:
2-[2-methoxy-4-[4-(1-methyl-4-piperidyl)piperazin-1-yl]anilino]-5,11-dimethShow More⌵

Mol. Formula:
C30H38N8O2

M.W.:
542.69

Type:
Unknown

AlogP:
3.80

Polar Surface Area:
80.31

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4647792

Name:
2-[2-methoxy-4-[4-(1-methyl-4-piperidyl)piperazine-1-carbonyl]anilino]-5,11Show More⌵

Mol. Formula:
C31H38N8O3

M.W.:
570.70

Type:
Unknown

AlogP:
3.44

Polar Surface Area:
97.38

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4646882

Name:
4-[(5-isopropyl-11-methyl-6-oxo-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)aminShow More⌵

Mol. Formula:
C29H35N7O3

M.W.:
529.65

Type:
Unknown

AlogP:
4.19

Polar Surface Area:
102.93

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA4646447

Name:
N-[4-[(5,11-dimethyl-6-oxo-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pheShow More⌵

Mol. Formula:
C20H20N6O3S

M.W.:
424.49

Type:
Unknown

AlogP:
2.95

Polar Surface Area:
107.53

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4645722

Name:
2-[2-isopropoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-triflShow More⌵

Mol. Formula:
C28H32F3N7O2

M.W.:
555.61

1 activity values

1 unique targets

Type:
Unknown

AlogP:
5.05

Polar Surface Area:
77.07

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4645267

Name:
11-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-pyrimidoShow More⌵

Mol. Formula:
C31H33N7O2

M.W.:
535.65

Type:
Unknown

AlogP:
4.91

Polar Surface Area:
77.07

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4644540

Name:
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8,11-dimethyl-5-(2,2,2-trifShow More⌵

Mol. Formula:
C27H30F3N7O2

M.W.:
541.58

1 activity values

1 unique targets

Type:
Unknown

AlogP:
4.58

Polar Surface Area:
77.07

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4644273

Name:
N-[4-[(5-ethyl-11-methyl-6-oxo-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)aminoShow More⌵

Mol. Formula:
C22H24N6O4S

M.W.:
468.54

Type:
Unknown

AlogP:
3.35

Polar Surface Area:
116.76

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4643632

Name:
4-[(5-ethyl-11-methyl-6-oxo-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3Show More⌵

Mol. Formula:
C28H33N7O3

M.W.:
515.62

4 unique targets

Type:
Unknown

AlogP:
3.80

Polar Surface Area:
102.93

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4641263

Name:
N-[3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,Show More⌵

Mol. Formula:
C22H21F3N6O4S

M.W.:
522.51

Type:
Unknown

AlogP:
3.89

Polar Surface Area:
116.76

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4640016

Name:
3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]bShow More⌵

Mol. Formula:
C28H30F3N7O3

M.W.:
569.59

Type:
Unknown

AlogP:
4.34

Polar Surface Area:
102.93

HBA:
8

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

DCLK1-IN-1

Name:
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluorShow More⌵

Mol. Formula:
C26H28F3N7O2

M.W.:
527.55

954 activity values

18 unique targets

Type:
Unknown

AlogP:
4.27

Polar Surface Area:
77.07

HBA:
8

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4638880

Name:
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5,11-trimethyl-pyrimido[4Show More⌵

Mol. Formula:
C26H31N7O2

M.W.:
473.58

Type:
Unknown

AlogP:
3.65

Polar Surface Area:
77.07

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4636475

Name:
N-[4-[(5,11-dimethyl-6-oxo-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-Show More⌵

Mol. Formula:
C21H22N6O4S

M.W.:
454.51

5 activity values

4 unique targets

Type:
Unknown

AlogP:
2.96

Polar Surface Area:
116.76

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA4636072

Name:
11-cyclobutyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-pyriShow More⌵

Mol. Formula:
C28H33N7O2

M.W.:
499.62

Type:
Unknown

AlogP:
4.26

Polar Surface Area:
77.07

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA4635720

Name:
N-[4-[(5-isopropyl-11-methyl-6-oxo-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)aShow More⌵

Mol. Formula:
C23H26N6O4S

M.W.:
482.57

Type:
Unknown

AlogP:
3.74

Polar Surface Area:
116.76

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4634326

Name:
5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-pyrimido[Show More⌵

Mol. Formula:
C26H31N7O2

M.W.:
473.58