Compounds

ALA5271397

Name:
N4-isobutyl-N2-((2-(4-(trifluoromethyl)phenyl)thiazol-4-yl)methyl)pyrimidinShow More⌵

Mol. Formula:
C19H20F3N5S

M.W.:
407.46

Type:
---

AlogP:
5.30

Polar Surface Area:
62.73

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5269859

Name:
N2-((2-(4-chlorophenyl)thiazol-4-yl)methyl)-N4-isobutylpyrimidine-2,4-diamiShow More⌵

Mol. Formula:
C18H20ClN5S

M.W.:
373.91

Type:
---

AlogP:
4.93

Polar Surface Area:
62.73

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA5269581

Name:
1-O-methyldihydroohioensin B

Mol. Formula:
C26H24O4

M.W.:
400.47

Type:
---

AlogP:
5.03

Polar Surface Area:
58.92

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5281433

Name:
N4-cyclohexyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine

Mol. Formula:
C20H23N5S

M.W.:
365.51

Type:
---

AlogP:
4.96

Polar Surface Area:
62.73

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA5280334

Name:
N1-isobutyl-N3-((2-phenylthiazol-4-yl)methyl)benzene-1,3-diamine

Mol. Formula:
C20H23N3S

M.W.:
337.49

Type:
---

AlogP:
5.49

Polar Surface Area:
36.95

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA5279397

Name:
N2-((2-phenylthiazol-4-yl)methyl)-N4,N4-dipropylpyrimidine-2,4-diamine

Mol. Formula:
C20H25N5S

M.W.:
367.52

Type:
---

AlogP:
4.84

Polar Surface Area:
53.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA5278474

Name:
Deoxymajusculamide D

Mol. Formula:
C43H65N5O9

M.W.:
796.02

Type:
---

AlogP:
4.14

Polar Surface Area:
162.94

HBA:
9

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5275838

Name:
5,5'-diallyl-2'-(2-((4-isothiocyanatobutyl)sulfinyl)ethoxy)-[1,1'-biphenyl]Show More⌵

Mol. Formula:
C25H29NO3S2

M.W.:
455.65

Type:
---

AlogP:
5.53

Polar Surface Area:
64.88

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA5275650

Name:
N4-cyclopropyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine

Mol. Formula:
C17H17N5S

M.W.:
323.43

Type:
---

AlogP:
3.79

Polar Surface Area:
62.73

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5275618

Name:
N-((2-phenylthiazol-4-yl)methyl)-4-(piperidin-1-yl)pyrimidin-2-amine

Mol. Formula:
C19H21N5S

M.W.:
351.48

Type:
---

AlogP:
4.20

Polar Surface Area:
53.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA5275399

Name:
N-((2-phenylthiazol-4-yl)methyl)pyrimidin-2-amine

Mol. Formula:
C14H12N4S

M.W.:
268.35

Type:
---

AlogP:
3.21

Polar Surface Area:
50.70

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA5274151

Name:
4-(Azetidin-1-yl)-N-((2-phenylthiazol-4-yl)methyl)pyrimidin-2-amine

Mol. Formula:
C17H17N5S

M.W.:
323.43

Type:
---

AlogP:
3.42

Polar Surface Area:
53.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA5288916

Name:
N4-isobutyl-N2-((5-phenylthiophen-3-yl)methyl)pyrimidine-2,4-diamine

Mol. Formula:
C19H22N4S

M.W.:
338.48

Type:
---

AlogP:
4.89

Polar Surface Area:
49.84

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5288870

Name:
N-(4-(isobutylamino)pyrimidin-2-yl)-2-phenylthiazole-4-carboxamide

Mol. Formula:
C18H19N5OS

M.W.:
353.45

Type:
---

AlogP:
3.92

Polar Surface Area:
79.80

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5288388

Name:
N4,N4-dibutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine

Mol. Formula:
C22H29N5S

M.W.:
395.58

Type:
---

AlogP:
5.62

Polar Surface Area:
53.94

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA5288231

Name:
N-((2-phenylthiazol-4-yl)methyl)-4-(pyrrolidin-1-yl)pyrimidin-2-amine

Mol. Formula:
C18H19N5S

M.W.:
337.45

Type:
---

AlogP:
3.81

Polar Surface Area:
53.94

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA5287930

Name:
3-(4-amino-1H-benzo[d]imidazole-2-carboxamido)-4-oxo-3,4-dihydroimidazo[5,1Show More⌵

Mol. Formula:
C13H10N10O3

M.W.:
354.29

Type:
---

AlogP:
-1.77

Polar Surface Area:
191.97

HBA:
10

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA5287432

Name:
(2Z)-2-[hydroxy(2-naphthyl)methylene]indan-1-one

Mol. Formula:
C20H14O2

M.W.:
286.33

Type:
---

AlogP:
4.55

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA5196137

Name:
rac-2-(9-(2-(tert-Butylamino)-2-oxoethyl)-3,10-dioxo-4,9-diaza-1,2(1,3)-dibShow More⌵

Mol. Formula:
C45H62N4O5

M.W.:
739.01

7 activity values

7 unique targets

Type:
---

AlogP:
8.73

Polar Surface Area:
108.05

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA5208880

Name:
rac-N-(tert-Butyl)-2-(9-(2-(heptylamino)-2-oxoethyl)-3,10-dioxo-4,9-diaza-1Show More⌵

Mol. Formula:
C33H46N4O4

M.W.:
562.76

9 activity values

7 unique targets

Type:
---

AlogP:
5.03

Polar Surface Area:
98.82

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.40

DETAILS