Compounds

ALA5291432

Name:
1-carbamimidoyl-2-[(2,5-dimethyl-4-nitro-phenyl)me
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Mol. Formula:
C11H15N5O2S

M.W.:
281.34

Type:
---

AlogP:
1.86

Polar Surface Area:
128.89

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3634634

Name:
1-(4-(aminomethyl)phenyl)-6,6-dimethyl-1,6-dihydro
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Cas Number:
46891-60-5

Mol. Formula:
C12H18N6

M.W.:
246.32

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
106.02

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA2047253

Name:
N4-(4-Chloro-2-fluorophenyl)-9H-indeno[2,1-d]pyrim
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Mol. Formula:
C17H12ClFN4

M.W.:
326.76

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
63.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2047252

Name:
N4-(3-Chloro-4-Fluorophenyl)-9H-indeno[2,1-d]pyrim
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Mol. Formula:
C17H12ClFN4

M.W.:
326.76

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
63.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA2047248

Name:
N4-(3-Bromophenyl)-9H-indeno[2,1-d]pyrimidine-2,4-
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Mol. Formula:
C17H13BrN4

M.W.:
353.22

Type:
Small molecule

AlogP:
4.14

Polar Surface Area:
63.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA2047247

Name:
N4-(4-Chlorophenyl)-9H-indeno[2,1-d]pyrimidine-2,4
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Mol. Formula:
C17H13ClN4

M.W.:
308.77

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
63.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2047245

Name:
N4-(4-Isopropylphenyl)-9H-indeno[2,1-d]pyrimidine-
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Mol. Formula:
C20H20N4

M.W.:
316.41

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
63.83

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA1625056

Name:
1-(3-(aminomethyl)phenyl)-6,6-dimethyl-1,6-dihydro
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Mol. Formula:
C12H18N6

M.W.:
246.32

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
106.02

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA1617293

Name:
1-(3-chloro-4-(3-phenoxypropoxy)phenyl)-6,6-dimeth
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Mol. Formula:
C20H24ClN5O2

M.W.:
401.90

7 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
98.46

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA1160541

Name:
3-amino-1-{[4-({[[(aminocarbonothioyl)amino](imini
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Mol. Formula:
C15H23N7S2

M.W.:
365.53

4 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
133.99

HBA:
3

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA598090

Name:
2,4-Diamino-5-methyl-6-(2'-methoxyphenylsulfanyl)-
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Mol. Formula:
C14H14N4O2S

M.W.:
302.36

11 activity values

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

ALA604722

Name:
2,4-Diamino-5-methyl-6-(2',3',5',6'-tetrafluoro-4'
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Mol. Formula:
C14H7F7N4OS

M.W.:
412.29

13 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
90.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA597885

Name:
2,4-Diamino-5-methyl-6-(4'-methoxyphenylsulfanyl)-
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Mol. Formula:
C14H14N4O2S

M.W.:
302.36

11 activity values

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

ALA596681

Name:
2,4-Diamino-5-methyl-6-(2',5'-dimethoxyphenylsulfa
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Mol. Formula:
C15H16N4O3S

M.W.:
332.39

11 activity values

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

ALA596680

Name:
2,4-Diamino-5-methyl-6-(2',6'-dichlorophenylsulfan
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Mol. Formula:
C13H10Cl2N4OS

M.W.:
341.22

11 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
90.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA609896

Name:
2,4-Diamino-5-methyl-6-(2',6'-dimethylphenylsulfan
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Mol. Formula:
C15H16N4OS

M.W.:
300.39

14 activity values

8 unique targets

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
90.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA596673

Name:
2,4-Diamino-5-methyl-6-(2-naphthylthio)furo[2,3-d]
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Mol. Formula:
C17H14N4OS

M.W.:
322.39

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
90.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA602104

Name:
2,4-Diamino-5-methyl-6-(1-naphthylthio)furo[2,3-d]
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Mol. Formula:
C17H14N4OS

M.W.:
322.39

9 activity values

7 unique targets

Type:
Small molecule

AlogP:
4.00

Polar Surface Area:
90.96

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA551768

Name:
2-Amino-5-[(2-chlorophenyl)sulfanyl]-6-ethylthieno
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Mol. Formula:
C14H12ClN3OS2

M.W.:
337.86

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
71.77

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA563212

Name:
2-Amino-5-[(3,5-dimethoxyphenyl)sulfanyl]-6-ethylt
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Mol. Formula:
C16H17N3O3S2

M.W.:
363.46

8 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
90.23

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS