Compounds

Type:
Small molecule

AlogP:
0.04

Polar Surface Area:
186.37

HBA:
11

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA1159406

Name:
(2R,3R)-2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(
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Mol. Formula:
C21H22O11

M.W.:
450.40

2 activity values

Type:
Small molecule

AlogP:
0.04

Polar Surface Area:
186.37

HBA:
11

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA3809915

Name:
(S)-N-(2-((2-aminopropyl)(methyl)amino)-5-(3-cyano
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Mol. Formula:
C22H27N9O

M.W.:
433.52

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
136.40

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3809024

Name:
(R)-N-(2-((2-aminopropyl)(methyl)amino)-5-(3-cyano
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Mol. Formula:
C22H27N9O

M.W.:
433.52

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
136.40

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3808817

Name:
N-[2-[(3R)-3-amino-1-piperidyl]-5-[[3-cyano-7-(cyc
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Mol. Formula:
C23H27N9O

M.W.:
445.53

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
136.40

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3809526

Name:
N-[2-[(3S)-3-amino-1-piperidyl]-5-[[3-cyano-7-(cyc
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Mol. Formula:
C23H27N9O

M.W.:
445.53

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
136.40

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3809288

Name:
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(
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Mol. Formula:
C22H25N9O

M.W.:
431.50

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
136.40

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3810252

Name:
N-[2-[(3S)-3-aminopyrrolidin-1-yl]-5-[[3-cyano-7-(
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Mol. Formula:
C22H25N9O

M.W.:
431.50

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
136.40

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3808583

Name:
(R)-N-(5-(3-cyano-7-(cyclopropylamino)pyrazolo[1,5
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Mol. Formula:
C25H31N9O

M.W.:
473.59

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
113.62

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA3808911

Name:
(S)-N-(5-(3-cyano-7-(cyclopropylamino)pyrazolo[1,5
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Mol. Formula:
C24H29N9O

M.W.:
459.56

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
113.62

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3808860

Name:
N-(2-((2-aminoethyl)(ethyl)amino)-5-(3-cyano-7-(cy
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Mol. Formula:
C22H27N9O

M.W.:
433.52

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
136.40

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3792620

Name:
2-(4,5,6,7-tetraiodo-1,3-dioxoisoindolin-2-yl)prop
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Mol. Formula:
C11H5I4NO4

M.W.:
722.78

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
74.68

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3793308

Name:
4-[(3-Carboxyphenyl)amino]-5-methylthieno[2,3-d]py
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Mol. Formula:
C15H11N3O4S

M.W.:
329.34

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
112.41

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3793178

Name:
2-Hydroxy-5-[(6-methyl-5-phenylthieno[2,3-d]pyrimi
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Mol. Formula:
C20H15N3O3S

M.W.:
377.43

Type:
Small molecule

AlogP:
4.81

Polar Surface Area:
95.34

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3793637

Name:
5-[(6-Methylthieno[2,3-d]pyrimidin-4-yl)amino]isop
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Cas Number:
1081316-05-3

Mol. Formula:
C15H11N3O4S

M.W.:
329.34

Type:
Small molecule

AlogP:
3.14

Polar Surface Area:
112.41

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3793280

Name:
4-[(6-Methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)a
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Mol. Formula:
C20H15N3O2S

M.W.:
361.43

Type:
Small molecule

AlogP:
5.11

Polar Surface Area:
75.11

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3794121

Name:
3-[(2-Methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)a
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Mol. Formula:
C20H15N3O2S

M.W.:
361.43

Type:
Small molecule

AlogP:
5.11

Polar Surface Area:
75.11

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3792675

Name:
4-[(2-Methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)a
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Mol. Formula:
C20H15N3O2S

M.W.:
361.43

Type:
Small molecule

AlogP:
5.11

Polar Surface Area:
75.11

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3793474

Name:
4-{[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]
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Mol. Formula:
C19H12ClN3O2S

M.W.:
381.84

Type:
Small molecule

AlogP:
5.45

Polar Surface Area:
75.11

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3794291

Name:
3-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)amino]benz
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Mol. Formula:
C19H13N3O2S

M.W.:
347.40