Compounds

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
101.13

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3228318

Name:
4-(((2-amino-4-mercaptoquinazolin-6-yl)methyl)(methyl)amino)benzoic acid

Mol. Formula:
C17H16N4O2S

M.W.:
340.41

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
92.34

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3228317

Name:
4-(N-((2,4-diaminoquinazolin-6-yl)methyl)formamido)benzoic acid

Mol. Formula:
C17H15N5O3

M.W.:
337.34

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
135.43

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3228316

Name:
4-(((2-amino-4-hydroxyquinazolin-6-yl)methyl)(methyl)amino)benzoic acid

Mol. Formula:
C17H16N4O3

M.W.:
324.34

Type:
Small molecule

AlogP:
2.25

Polar Surface Area:
112.57

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3228315

Name:
2-(4-((2-amino-4-hydroxy-5-methylquinazolin-6-yl)methylamino)benzamido)pentShow More⌵

Mol. Formula:
C22H23N5O6

M.W.:
453.46

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
187.76

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA2368804

Name:
1-(3-Fluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,Show More⌵

Mol. Formula:
C10H11FN2O6

M.W.:
274.20

1 activity values

Type:
Small molecule

AlogP:
-2.06

Polar Surface Area:
121.62

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA2368800

Name:
5-Difluoromethyl-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrShow More⌵

Mol. Formula:
C10H12F2N2O5

M.W.:
278.21

Type:
Small molecule

AlogP:
-0.89

Polar Surface Area:
104.55

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2368799

Name:
1-(3-Fluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoromethylShow More⌵

Mol. Formula:
C10H12F2N2O5

M.W.:
278.21

Type:
Small molecule

AlogP:
-1.41

Polar Surface Area:
104.55

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA2368785

Name:
5-Fluoromethyl-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimShow More⌵

Mol. Formula:
C10H13FN2O5

M.W.:
260.22

Type:
Small molecule

AlogP:
-1.35

Polar Surface Area:
104.55

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA2368781

Name:
5-Difluoromethyl-1-(3-fluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yShow More⌵

Mol. Formula:
C10H11F3N2O5

M.W.:
296.20

Type:
Small molecule

AlogP:
-0.94

Polar Surface Area:
104.55

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA2368768

Name:
1-(3-Fluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-hydroxymethyShow More⌵

Mol. Formula:
C10H13FN2O6

M.W.:
276.22

6 activity values

Type:
Small molecule

AlogP:
-2.38

Polar Surface Area:
124.78

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2094074

Name:
1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-4-imino-5-phenylselShow More⌵

Mol. Formula:
C15H17N3O5Se

M.W.:
398.28

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1790836

Name:
(R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyShow More⌵

Mol. Formula:
C31H35N5O7

M.W.:
589.65

Type:
Small molecule

AlogP:
2.86

Polar Surface Area:
182.05

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1788164

Name:
2-({6-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-pyrShow More⌵

Mol. Formula:
C22H22N5NaO6

M.W.:
475.44

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
165.58

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1236538

Name:
[5-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuShow More⌵

Mol. Formula:
C9H12ClN2O8P

M.W.:
342.63

9 activity values

Type:
Small molecule

AlogP:
-1.05

Polar Surface Area:
151.08

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1202140

Name:
2-[4-Carboxy-4-(4-carboxy-4-{4-[(4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-pShow More⌵

Mol. Formula:
C36H37F3N6O14

M.W.:
834.71

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
285.75

HBA:
11

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA1202139

Name:
2-{4-Carboxy-4-[4-carboxy-4-(4-carboxy-4-{4-[(2-methyl-4-oxo-3,4-dihydro-quShow More⌵

Mol. Formula:
C42H46F3N7O17

M.W.:
977.86

Type:
Small molecule

AlogP:
0.38

Polar Surface Area:
352.15

HBA:
13

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA1202138

Name:
2-{4-Carboxy-4-[4-carboxy-4-(4-carboxy-4-{4-[(4-oxo-3,4-dihydro-quinazolin-Show More⌵

Mol. Formula:
C41H44F3N7O17

M.W.:
963.83

Type:
Small molecule

AlogP:
0.07

Polar Surface Area:
352.15

HBA:
13

HBD:
10

#RO5 Violations:
3

#Rotatable Bonds:
25

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA1202137

Name:
2-[4-Carboxy-4-(4-carboxy-4-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylShow More⌵

Mol. Formula:
C37H39F3N6O14

M.W.:
848.74

Type:
Small molecule

AlogP:
1.03

Polar Surface Area:
285.75

HBA:
11

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1161232

Name:
1-(beta-D-2-Deoxyribofuranosyl)-4-hydroxyamino-5-chloropyrimidin-2(1H)-one Show More⌵

Mol. Formula:
C9H13ClN3O8P

M.W.:
357.64

12 activity values