Compounds

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
199.86

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3275224

Name:
7,8-dihydrohomofolic acid

Mol. Formula:
C20H23N7O6

M.W.:
457.45

1 activity values

Type:
Small molecule

AlogP:
0.40

Polar Surface Area:
211.89

HBA:
9

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3275223

Name:
7,8-Dihydro-10-oxafolic acid

Mol. Formula:
C19H20N6O7

M.W.:
444.40

Type:
Small molecule

AlogP:
-0.02

Polar Surface Area:
209.09

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3249768

Name:
N10-tosylisohomopteroic acid

Mol. Formula:
C22H20N6O5S

M.W.:
480.51

2 unique targets

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
172.49

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3249767

Name:
Methyl N10-Tosylisohomopteroate

Mol. Formula:
C23H22N6O5S

M.W.:
494.53

Type:
Small molecule

AlogP:
2.19

Polar Surface Area:
161.49

HBA:
10

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3249765

Name:
4-amino-4-deoxy-N10-tosylisohomopteroic acid

Mol. Formula:
C22H21N7O4S

M.W.:
479.52

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
178.28

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3249764

Name:
methyl 4-((N-((2,4-diamino-7,8-dihydropteridin-6-yl)methyl)-4-methylphenylsShow More⌵

Mol. Formula:
C23H25N7O4S

M.W.:
495.57

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
165.89

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3245580

Name:
7,8-dihydro-11-thiohomofolic acid

Mol. Formula:
C20H22N6O6S

M.W.:
474.50

1 activity values

Type:
Small molecule

AlogP:
1.08

Polar Surface Area:
199.86

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA1230421

Name:
Phosphoric acid mono-[3,4-dihydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyShow More⌵

Mol. Formula:
C10H15N2O9P

M.W.:
338.21

5 activity values

Type:
Small molecule

AlogP:
-2.43

Polar Surface Area:
171.31

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA172658

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

Mol. Formula:
C23H28IN9O4

M.W.:
621.44

2 unique targets

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
202.34

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA173271

Name:
2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-6-yl)-ethyl]Show More⌵

Mol. Formula:
C21H26N6O5

M.W.:
442.48

8 activity values

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
193.55

HBA:
8

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA157434

Name:
(S)-2-{4-[2-(2-Amino-4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoyShow More⌵

Mol. Formula:
C22H25N5O5

M.W.:
439.47

31 activity values

30 unique targets

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
171.29

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA154935

Name:
(S)-2-{4-[2-(2-Amino-4-ethyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyShow More⌵

Mol. Formula:
C23H27N5O5

M.W.:
453.50

33 activity values

30 unique targets

Type:
Small molecule

AlogP:
2.20

Polar Surface Area:
171.29

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA142626

Name:
6-Benzyloxycarbonylamino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amiShow More⌵

Mol. Formula:
C29H33N9O5

M.W.:
587.64

4 activity values

Type:
Small molecule

AlogP:
2.50

Polar Surface Area:
211.57

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA439973

Name:
2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamShow More⌵

Mol. Formula:
C21H23N5O5

M.W.:
425.45

69 activity values

40 unique targets

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
171.29

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA124631

Name:
2-{4-[2-(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-yl)-ethyl]-benzoylamino}-pentShow More⌵

Mol. Formula:
C21H22N6O5

M.W.:
438.44

34 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
194.41

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA48645

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

Mol. Formula:
C21H24N8O5

M.W.:
468.47

43 activity values

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
210.54

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA47278

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

Mol. Formula:
C22H26N8O5

M.W.:
482.50

30 activity values

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
210.54

HBA:
10

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA44684

Name:
2-{3-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-methoxy-phenoxy]-propiShow More⌵

Mol. Formula:
C20H24BrN5O7

M.W.:
526.34

Type:
Small molecule

AlogP:
1.21

Polar Surface Area:
199.98

HBA:
9

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA296525

Name:
2-{3-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-methoxy-phenoxy]-propyShow More⌵

Mol. Formula:
C20H25BrN4O6

M.W.:
497.35