Compounds

ALA2311177

Name:
Phosphoric acid mono-[5-(4-amino-5-methyl-2-oxo-2H-pyrimidin-1-yl)-3,4-dihyShow More⌵

Mol. Formula:
C10H16N3O8P

M.W.:
337.23

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
-2.14

Polar Surface Area:
177.36

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1788170

Name:
1-Methyl-6-{methyl-[4-(piperazine-1-sulfonyl)-benzyl]-amino}-1H-benzo[cd]inShow More⌵

Mol. Formula:
C27H28N4O7S

M.W.:
552.61

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.64

Polar Surface Area:
81.75

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1744235

Name:
(2-Imino-1,5-dimethyl-1,2-dihydro-benzo[cd]indol-6-yl)-methyl-[4-(morpholinShow More⌵

Mol. Formula:
C28H30N4O7S

M.W.:
566.64

11 activity values

9 unique targets

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
88.23

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1744234

Name:
Methyl-(1-methyl-2-methylimino-1,2-dihydro-benzo[cd]indol-6-yl)-[4-(morpholShow More⌵

Mol. Formula:
C28H30N4O7S

M.W.:
566.64

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
74.24

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA477151

Name:
2,4-Diamino-5-isopropyl-6-(3',4'-dichlorophenylsulfanyl)-7Hpyrrolo[2,3-d]pyShow More⌵

Mol. Formula:
C15H15Cl2N5S

M.W.:
368.29

17 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.70

Polar Surface Area:
93.61

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA477150

Name:
Diamino-5-isopropyl-6-(2'-naphthylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine

Mol. Formula:
C19H19N5S

M.W.:
349.46

17 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.55

Polar Surface Area:
93.61

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

10-Propargyl-5,8-dideazafolic acid

Name:
2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-Show More⌵

Mol. Formula:
C24H23N5O6

M.W.:
477.48

91 activity values

23 unique targets

Type:
Small molecule

AlogP:
1.19

Polar Surface Area:
178.71

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA196235

Name:
2-Amino-5-(3,5-dichloro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]Show More⌵

Mol. Formula:
C13H10Cl2N4OS

M.W.:
341.22

5 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.01

Polar Surface Area:
87.82

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA172085

Name:
6-{[(3-Bromo-phenyl)-prop-2-ynyl-amino]-methyl}-2-methyl-3H-quinazolin-4-onShow More⌵

Mol. Formula:
C19H16BrN3O

M.W.:
382.26

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
49.25

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA172033

Name:
6-({Ethyl-[4-(2,2,2-trifluoro-acetyl)-phenyl]-amino}-methyl)-2-methyl-3H-quShow More⌵

Mol. Formula:
C20H18F3N3O2

M.W.:
389.38

9 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
66.32

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA177208

Name:
2-Methyl-6-{[prop-2-ynyl-(3-trifluoromethyl-phenyl)-amino]-methyl}-3H-quinaShow More⌵

Mol. Formula:
C20H16F3N3S

M.W.:
387.43

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
29.02

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA172474

Name:
6-{[(4-Benzyl-phenyl)-methyl-amino]-methyl}-2-methyl-3H-quinazolin-4-one

Mol. Formula:
C24H23N3O

M.W.:
369.47

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
49.25

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA444870

Name:
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-Show More⌵

Mol. Formula:
C21H15F3N4O

M.W.:
396.37

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
73.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA171180

Name:
2-Methyl-6-{[(4-nitro-3-trifluoromethyl-phenyl)-prop-2-ynyl-amino]-methyl}-Show More⌵

Mol. Formula:
C20H15F3N4O3

M.W.:
416.36

6 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
92.39

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA353951

Name:
2-Chloro-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-Show More⌵

Mol. Formula:
C20H15ClN4O

M.W.:
362.82

9 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
73.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA170767

Name:
2-Methyl-6-[(prop-2-ynyl-m-tolyl-amino)-methyl]-3H-quinazolin-4-one

Mol. Formula:
C20H19N3O

M.W.:
317.39

10 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.59

Polar Surface Area:
49.25

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA174478

Name:
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-beShow More⌵

Mol. Formula:
C20H16N4O

M.W.:
328.38

9 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.16

Polar Surface Area:
73.04

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA367651

Name:
2-Methyl-6-{[(4-nitro-phenyl)-prop-2-ynyl-amino]-methyl}-3H-quinazolin-4-onShow More⌵

Mol. Formula:
C19H16N4O3

M.W.:
348.36

8 activity values

5 unique targets

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
92.39

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA173683

Name:
4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-beShow More⌵

Mol. Formula:
C19H18N4O3S

M.W.:
382.45

7 activity values

5 unique targets

Type:
Small molecule

AlogP:
1.93

Polar Surface Area:
109.41

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA171641

Name:
2-Methyl-6-({[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-prop-2-ynyl-amino}Show More⌵

Mol. Formula:
C24H27N5O3S

M.W.:
465.58

10 activity values

5 unique targets

Type:
Small molecule

AlogP:
2.22

Polar Surface Area:
89.87

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS