Compounds

3 unique targets

Type:
Small molecule

AlogP:
2.45

Polar Surface Area:
82.75

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3896873

Name:
4-chloro-6-(3-chlorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Mol. Formula:
C13H10Cl2N4

M.W.:
293.16

3 unique targets

Type:
Small molecule

AlogP:
3.52

Polar Surface Area:
56.73

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA3112978

Name:
2,2'-((1R,2S)-1,2-bis((E)-2-hydroxybenzylideneamino)ethane-1,2-diyl)diphenoShow More⌵

Mol. Formula:
C28H24N2O4

M.W.:
452.51

Type:
Small molecule

AlogP:
5.53

Polar Surface Area:
105.64

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3112977

Name:
1-((2R,4S,5S)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-methyltetraShow More⌵

Mol. Formula:
C31H31IN2O6

M.W.:
654.50

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
91.78

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3112976

Name:
(E)-N'-(2-(2,4-dichlorobenzylideneaminooxy)acetyl)-3-(2,6-dichlorophenyl)-5Show More⌵

Mol. Formula:
C20H14Cl4N4O4

M.W.:
516.17

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
105.82

HBA:
6

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3112975

Name:
(R)-2,4-dichloro-6-(5-chloro-6-(trifluoromethyl)-2,3-dihydro-1H-benzo[d]imiShow More⌵

Mol. Formula:
C14H8Cl3F3N2O

M.W.:
383.58

Type:
Small molecule

AlogP:
5.91

Polar Surface Area:
44.29

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3112974

Name:
3-phenyl-N-(4-(trifluoromethoxy)phenyl)cinnoline-4-carboxamide

Mol. Formula:
C22H14F3N3O2

M.W.:
409.37

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
5.45

Polar Surface Area:
64.11

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3112973

Name:
(E)-1-((5-(3,5-bis(trifluoromethyl)phenyl)furan-2-yl)methylene)-2-(3-(triflShow More⌵

Mol. Formula:
C20H11F9N2O

M.W.:
466.30

Type:
Small molecule

AlogP:
7.45

Polar Surface Area:
37.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA3112972

Name:
(5-(3,5-bis(trifluoromethyl)phenyl)furan-2-yl)methyl phenylcarbamate

Mol. Formula:
C20H13F6NO3

M.W.:
429.32

Type:
Small molecule

AlogP:
6.73

Polar Surface Area:
51.47

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA1099117

Name:
6-(3,4,5-trimethoxybenzyloxy)pyrimidine-2,4-diamine

Mol. Formula:
C14H18N4O4

M.W.:
306.32

11 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.25

Polar Surface Area:
114.74

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA1096525

Name:
(2,4-diaminopyrimidin-5-yl)methyl naphthalene-2-sulfonate

Mol. Formula:
C15H14N4O3S

M.W.:
330.37

10 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.70

Polar Surface Area:
121.19

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA609914

Name:
5-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylthio)-7H-pyrrolo[2,3-d]pyrimidShow More⌵

Mol. Formula:
C17H19N5S

M.W.:
325.44

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
93.61

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA591935

Name:
5-((3-phenoxyphenylthio)methyl)furo[2,3-d]pyrimidine-2,4-diamine

Mol. Formula:
C19H16N4O2S

M.W.:
364.43

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
100.19

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA597346

Name:
5-((biphenyl-4-ylthio)methyl)furo[2,3-d]pyrimidine-2,4-diamine

Mol. Formula:
C19H16N4OS

M.W.:
348.43

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
90.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA604090

Name:
5-((biphenyl-3-ylthio)methyl)furo[2,3-d]pyrimidine-2,4-diamine

Mol. Formula:
C19H16N4OS

M.W.:
348.43

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
90.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA604709

Name:
5-(((9-ethyl-9H-carbazol-3-yl)(methyl)amino)methyl)furo[2,3-d]pyrimidine-2,Show More⌵

Mol. Formula:
C22H22N6O

M.W.:
386.46

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
99.13

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA597784

Name:
2-((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methylamino)-9H-fluoren-9-ol

Mol. Formula:
C20H17N5O2

M.W.:
359.39

Type:
Small molecule

AlogP:
3.06

Polar Surface Area:
123.22

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA601520

Name:
5-((9-ethyl-9H-carbazol-3-ylamino)methyl)furo[2,3-d]pyrimidine-2,4-diamine

Mol. Formula:
C21H20N6O

M.W.:
372.43

Type:
Small molecule

AlogP:
4.13

Polar Surface Area:
107.92

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA598605

Name:
5-((9H-fluoren-2-ylamino)methyl)furo[2,3-d]pyrimidine-2,4-diamine

Mol. Formula:
C20H17N5O

M.W.:
343.39

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
102.99

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA598604

Name:
5-((anthracen-1-ylamino)methyl)furo[2,3-d]pyrimidine-2,4-diamine

Mol. Formula:
C21H17N5O

M.W.:
355.40