Compounds

Type:
Small molecule

AlogP:
-3.24

Polar Surface Area:
191.54

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3273855

Name:
Tetrahydromethotrexate

Mol. Formula:
C20H26N8O5

M.W.:
458.48

3 activity values

Type:
Small molecule

AlogP:
0.03

Polar Surface Area:
208.82

HBA:
10

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3273853

Name:
(S)-2-(4-(((2,4-diamino-8-(3,4-dichlorobenzyl)-7,8-dihydropteridin-6-yl)metShow More⌵

Mol. Formula:
C27H28Cl2N8O5

M.W.:
615.48

6 unique targets

Type:
Small molecule

AlogP:
3.22

Polar Surface Area:
200.36

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3246102

Name:
5-cyano-2'-deoxyuridine 5'-monophosphate

Mol. Formula:
C10H12N3O8P

M.W.:
333.19

2 activity values

Type:
Small molecule

AlogP:
-1.83

Polar Surface Area:
174.87

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3230503

Name:
[1-(2',5',6'-trideoxy-beta-D-ribo-hexofuranosyl)-5-fluoro-uracil]-6'-phosphShow More⌵

Mol. Formula:
C10H14FN2O7P

M.W.:
324.20

9 activity values

Type:
Small molecule

AlogP:
-1.11

Polar Surface Area:
141.85

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3228321

Name:
5-mercapto-2'-deoxyuridine-5'-phosphate

Mol. Formula:
C9H13N2O8PS

M.W.:
340.25

2 activity values

Type:
Small molecule

AlogP:
-1.42

Polar Surface Area:
151.08

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3228320

Name:
5-hydroseleno-2'-deoxyuridylate

Mol. Formula:
C9H13N2O8PSe

M.W.:
387.14

1 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3228124

Name:
5,6-dihydro 2'-deoxythymidine 5'-phosphate

Mol. Formula:
C10H17N2O8P

M.W.:
324.23

1 activity values

Type:
Small molecule

AlogP:
-1.24

Polar Surface Area:
145.63

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3144392

Name:
Phosphoric acid mono-{5-[5-(3,6-dioxo-cyclohexa-1,4-dienyl)-2,4-dioxo-3,4-dShow More⌵

Mol. Formula:
C15H15N2O10P

M.W.:
414.26

Type:
Small molecule

AlogP:
-1.61

Polar Surface Area:
185.22

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3144197

Name:
4-[1-(4-Hydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3Show More⌵

Mol. Formula:
C17H19N2O10P

M.W.:
442.32

Type:
Small molecule

AlogP:
-0.25

Polar Surface Area:
177.38

HBA:
9

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3144196

Name:
Phosphoric acid mono-{5-[5-(4-bromo-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyrimiShow More⌵

Mol. Formula:
C15H16BrN2O8P

M.W.:
463.18

Type:
Small molecule

AlogP:
0.72

Polar Surface Area:
151.08

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3144195

Name:
Phosphoric acid mono-{5-[5-(4-carbamoyl-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyShow More⌵

Mol. Formula:
C16H18N3O9P

M.W.:
427.31

Type:
Small molecule

AlogP:
-0.94

Polar Surface Area:
194.17

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA3144194

Name:
Phosphoric acid mono-{5-[2,4-dioxo-5-(4-trifluoromethyl-phenyl)-3,4-dihydroShow More⌵

Mol. Formula:
C16H16F3N2O8P

M.W.:
452.28

Type:
Small molecule

AlogP:
0.98

Polar Surface Area:
151.08

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3144193

Name:
Phosphoric acid mono-{5-[5-(4-cyano-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyrimiShow More⌵

Mol. Formula:
C16H16N3O8P

M.W.:
409.29

Type:
Small molecule

AlogP:
-0.17

Polar Surface Area:
174.87

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3144192

Name:
Phosphoric acid mono-{5-[5-(4-dimethylamino-phenyl)-2,4-dioxo-3,4-dihydro-2Show More⌵

Mol. Formula:
C17H22N3O8P

M.W.:
427.35

Type:
Small molecule

AlogP:
0.03

Polar Surface Area:
154.32

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3144191

Name:
Phosphoric acid mono-{3-hydroxy-5-[5-(4-hydroxy-phenyl)-2,4-dioxo-3,4-dihydShow More⌵

Mol. Formula:
C15H17N2O9P

M.W.:
400.28

Type:
Small molecule

AlogP:
-0.33

Polar Surface Area:
171.31

HBA:
8

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3144190

Name:
Phosphoric acid mono-{5-[5-(4-benzyloxy-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyShow More⌵

Mol. Formula:
C22H23N2O9P

M.W.:
490.41

Type:
Small molecule

AlogP:
1.54

Polar Surface Area:
160.31

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA3144189

Name:
Phosphoric acid mono-{5-[5-(4-amino-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyrimiShow More⌵

Mol. Formula:
C15H18N3O8P

M.W.:
399.30