Compounds

ALA2021342

Name:
2-{4-[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-pteridin-6-ylmethyl)-amino]-benzShow More⌵

Mol. Formula:
C19H23N7O6

M.W.:
445.44

Type:
Small molecule

AlogP:
0.13

Polar Surface Area:
211.82

HBA:
10

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

Folic acid

Name:
2-{4-[(2-Amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-Show More⌵

Mol. Formula:
C19H19N7O6

M.W.:
441.40

220 activity values

124 unique targets

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
213.28

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA440190

Name:
5-Amino-2-{4-[2-(2-amino-4-oxo-3,4,5,6,7,8-hexahydro-quinazolin-6-yl)-ethylShow More⌵

Mol. Formula:
C22H29N5O4

M.W.:
427.51

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
164.45

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA352444

Name:
2-{4-[2-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-quinazolin-6-yl)-ethyl]-benzoyShow More⌵

Mol. Formula:
C22H26N4O6

M.W.:
442.47

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
175.73

HBA:
7

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA39175

Name:
2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-Show More⌵

Mol. Formula:
C19H20N6O7S

M.W.:
476.47

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.39

Polar Surface Area:
217.72

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA41459

Name:
2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-ylmethyShow More⌵

Mol. Formula:
C21H29N6O7P

M.W.:
508.47

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
209.02

HBA:
10

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA417696

Name:
2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-ylmethyShow More⌵

Mol. Formula:
C19H24N6O7S

M.W.:
480.50

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
-0.08

Polar Surface Area:
216.86

HBA:
10

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA38902

Name:
2-{4-[(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[2,3-d]pyrimidin-6-ylmethyShow More⌵

Mol. Formula:
C19H25N6O7P

M.W.:
480.42

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.21

Polar Surface Area:
220.02

HBA:
9

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA40850

Name:
2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-Show More⌵

Mol. Formula:
C19H21N6O7P

M.W.:
476.39

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.68

Polar Surface Area:
220.88

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA294973

Name:
2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-Show More⌵

Mol. Formula:
C21H25N6O7P

M.W.:
504.44

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
209.88

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA35921

Name:
5-Amino-2-{4-[(2,4-diamino-pyrido[3,2-d]pyrimidin-6-ylmethyl)-amino]-benzoyShow More⌵

Mol. Formula:
C20H24N8O3

M.W.:
424.47

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
195.16

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA28049

Name:
5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}Show More⌵

Mol. Formula:
C20H25N9O3

M.W.:
439.48

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.14

Polar Surface Area:
199.26

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA281656

Name:
5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanShow More⌵

Mol. Formula:
C19H23N9O3

M.W.:
425.45

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.12

Polar Surface Area:
208.05

HBA:
10

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA281024

Name:
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-4-phosphonooxyShow More⌵

Mol. Formula:
C18H21N8O7P

M.W.:
492.39

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.12

Polar Surface Area:
248.79

HBA:
11

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA268638

Name:
2-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylaShow More⌵

Mol. Formula:
C45H51N17O13

M.W.:
1038.01

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS