Compounds

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
145.54

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4284604

Name:
ethyl 3-((2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yloxysulfShow More⌵

Mol. Formula:
C14H23N3O8S

M.W.:
393.42

3 activity values

Type:
Small molecule

AlogP:
-0.48

Polar Surface Area:
145.54

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA4246345

Name:
7-((3aS,7aS)-3a-aminotetrahydropyrano[4,3-c]pyrrol-2(1H,3H,6H)-yl)-6-fluoroShow More⌵

Mol. Formula:
C22H27F2N3O8S

M.W.:
531.53

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
107.02

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4165166

Name:
(R)-4-(2-(3-(2,6-difluorobenzyl)-4-methyl-2,6-dioxo-5-(4-((5-(trifluoromethShow More⌵

Mol. Formula:
C35H40F6N5O9P

M.W.:
819.69

5 activity values

Type:
Small molecule

AlogP:
5.22

Polar Surface Area:
112.95

HBA:
9

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA4128747

Name:
methyl N-[(1S)-1-[(2S)-4,4-difluoro-2-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbShow More⌵

Mol. Formula:
C43H54Cl2F2N8O6Si

M.W.:
915.94

31 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4090501

Name:
(S)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione

Mol. Formula:
C12H9FN2O2

M.W.:
232.21

10 activity values

7 unique targets

Type:
Small molecule

AlogP:
1.44

Polar Surface Area:
61.96

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3634867

Name:
6-(4-Fluorophenyl)-5-[4-(quinolin-2-ylmethoxy)phenyl]-pyridin-2-yl acetate

Mol. Formula:
C29H21FN2O3

M.W.:
464.50

48 activity values

4 unique targets

Type:
Small molecule

AlogP:
6.61

Polar Surface Area:
61.31

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3621381

Name:
hepcidin

Mol. Formula:
C113H170N34O31S9

M.W.:
2789.41

1 activity values

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3580760

Name:
(S,E)-3-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)-N-(1-(5-chloro-4-(4-hydroxy-2Show More⌵

Mol. Formula:
C30H29Cl3N10O4

M.W.:
699.99

3 activity values

Type:
Small molecule

AlogP:
2.94

Polar Surface Area:
178.02

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3527518

Name:
(R)-2-(6-carbamoyl-7-methoxyquinolin-4-ylamino)-3-(6-carbamoyl-7-methoxyquiShow More⌵

Mol. Formula:
C25H23N5O6S

M.W.:
521.56

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
179.75

HBA:
9

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA3527517

Name:
(R)-2-(6-carbamoyl-7-methoxyquinolin-4-ylamino)-3-mercaptopropanoic acid

Mol. Formula:
C14H15N3O4S

M.W.:
321.36

Type:
Small molecule

AlogP:
1.14

Polar Surface Area:
114.54

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3527509

Name:
(2R,2'R)-3,3'-disulfanediylbis(2-(6-carbamoyl-7-methoxyquinolin-4-ylamino)pShow More⌵

Mol. Formula:
C28H28N6O8S2

M.W.:
640.70

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
229.08

HBA:
12

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3527508

Name:
(S)-2-amino-5-((R)-3-(6-carbamoyl-7-methoxyquinolin-4-ylthio)-1-(carboxymetShow More⌵

Mol. Formula:
C21H25N5O8S

M.W.:
507.53

8 activity values

2 unique targets

Type:
Small molecule

AlogP:
-0.69

Polar Surface Area:
224.03

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3527507

Name:
2-(6-carbamoyl-7-methoxyquinolin-4-ylthio)acetic acid

Mol. Formula:
C13H12N2O4S

M.W.:
292.32

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
102.51

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.81

DETAILS

ALA3527415

Name:
(R)-2-(6-carbamoyl-7-methoxyquinolin-4-ylamino)-3-(((R)-2-(6-carbamoyl-7-meShow More⌵

Mol. Formula:
C30H31N7O9S2

M.W.:
697.75

Type:
Small molecule

AlogP:
1.93

Polar Surface Area:
258.18

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA3526580

Name:
2-[(2R)-2-fluoro-3-{[(3-fluorobenzyl)oxy]-8-azabicyclo[3.2.1]oct-8-yl}propyShow More⌵

Mol. Formula:
C21H28F2N4O2

M.W.:
406.48

109 activity values

15 unique targets

Type:
Small molecule

AlogP:
2.58

Polar Surface Area:
52.29

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3394201

Name:
5-Methoxy-2-(2-{2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yShow More⌵

Mol. Formula:
C31H35N5O3

M.W.:
525.65

37 activity values

20 unique targets

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
101.65

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA3360279

Name:
(3R,9S)-4-Isopropyl-7,7-dimethyl-3-(4-(trifluoromethyl)phenyl)-2',3',5',6,6Show More⌵

Mol. Formula:
C27H32F3NO3

M.W.:
475.55

44 activity values

9 unique targets

Type:
Small molecule

AlogP:
6.35

Polar Surface Area:
51.58

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA3357071

Name:
(S)-3-chloro-4-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)benzShow More⌵

Mol. Formula:
C16H11ClF3NO3S

M.W.:
389.78

1 activity values