Compounds

Type:
Small molecule

AlogP:
1.68

Polar Surface Area:
150.63

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA2386724

Name:
(R)-N-(6-(2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-5-fShow More⌵

Mol. Formula:
C16H12Cl2F3N5O2

M.W.:
434.20

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
102.49

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.77

DETAILS

ALA2386722

Name:
(R)-N-(6-(2-amino-5,5-difluoro-4-(2-methoxyethyl)-5,6-dihydro-4H-1,3-oxazinShow More⌵

Mol. Formula:
C20H19F3N6O3

M.W.:
448.41

Type:
Small molecule

AlogP:
2.26

Polar Surface Area:
135.51

HBA:
8

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2386719

Name:
(R)-N-(6-(2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-5-fShow More⌵

Mol. Formula:
C17H13F3N6O2

M.W.:
390.33

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
126.28

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA412768

Name:
NH2-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn

Mol. Formula:
C73H118N16O27

M.W.:
1651.83

7 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

L-685,458

Name:
{1-Benzyl-4-[1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyShow More⌵

Mol. Formula:
C39H52N4O6

M.W.:
672.87

40 activity values

8 unique targets

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
159.85

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA295769

Name:
6-[(2R,6S)-6-((S)-3,5-Difluoro-phenyl)-5-(3-dipropylcarbamoyl-benzoylamino)Show More⌵

Mol. Formula:
C34H47F2N3O6

M.W.:
631.76

Type:
Small molecule

AlogP:
5.11

Polar Surface Area:
136.04

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA444833

Name:
8-[(2R,6S)-6-((S)-3,5-Difluoro-phenyl)-5-(3-dipropylcarbamoyl-benzoylamino)Show More⌵

Mol. Formula:
C36H51F2N3O6

M.W.:
659.81

Type:
Small molecule

AlogP:
5.89

Polar Surface Area:
136.04

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA42453

Name:
4-{[(2R,6S)-6-((S)-3,5-Difluoro-phenyl)-5-(3-dipropylcarbamoyl-benzoylaminoShow More⌵

Mol. Formula:
C36H49F2N3O6

M.W.:
657.80

Type:
Small molecule

AlogP:
5.35

Polar Surface Area:
136.04

HBA:
5

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA42447

Name:
8-[(2R,6S)-6-((S)-3,5-Difluoro-phenyl)-5-(3-dipropylcarbamoyl-benzoylamino)Show More⌵

Mol. Formula:
C37H53F2N3O6

M.W.:
673.84

Type:
Small molecule

AlogP:
5.98

Polar Surface Area:
125.04

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA42564

Name:
(1S,4S)-4-((S)-1-Carboxy-2-phenyl-ethylcarbamoyl)-4-(2-{(S)-2-[(3S,5S)-3-hyShow More⌵

Mol. Formula:
C42H55N5O11

M.W.:
805.93

Type:
Small molecule

AlogP:
1.96

Polar Surface Area:
260.56

HBA:
9

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA41851

Name:
5-{(S)-2-[(S)-4-((S)-2-Biphenyl-2-yl-2-hydroxy-acetylamino)-5-((S)-3,5-diflShow More⌵

Mol. Formula:
C38H43F2N3O9

M.W.:
723.77

Type:
Small molecule

AlogP:
3.35

Polar Surface Area:
202.36

HBA:
7

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA295996

Name:
3-[(2R,6S)-6-((S)-3,5-Difluoro-phenyl)-5-(3-dipropylcarbamoyl-benzoylamino)Show More⌵

Mol. Formula:
C31H41F2N3O6

M.W.:
589.68

Type:
Small molecule

AlogP:
3.94

Polar Surface Area:
136.04

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA44027

Name:
5-((S)-2-{(S)-5-((S)-3,5-Difluoro-phenyl)-4-[3-((S)-dipropyl-carbamoyl)-benShow More⌵

Mol. Formula:
C38H50F2N4O9

M.W.:
744.83

Type:
Small molecule

AlogP:
3.53

Polar Surface Area:
202.44

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA42908

Name:
N-[(S)-1-((S)-3,5-Difluoro-benzyl)-2-hydroxy-4-((R)-isobutylcarbamoyl)-pentShow More⌵

Mol. Formula:
C31H43F2N3O4

M.W.:
559.70

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.73

Polar Surface Area:
98.74

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA288168

Name:
(S)-4-((S)-1-Carboxy-2-phenyl-ethylcarbamoyl)-4-{(S)-2-[(S)-4-hydroxy-5-((SShow More⌵

Mol. Formula:
C41H54N4O10

M.W.:
762.90

Type:
Small molecule

AlogP:
3.09

Polar Surface Area:
231.46

HBA:
8

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA288342

Name:
4-[(2R,6S)-6-((S)-3,5-Difluoro-phenyl)-5-(3-dipropylcarbamoyl-benzoylamino)Show More⌵

Mol. Formula:
C32H43F2N3O6

M.W.:
603.71

Type:
Small molecule

AlogP:
4.33

Polar Surface Area:
136.04

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA263260

Name:
5-[(2R,6S)-6-((S)-3,5-Difluoro-phenyl)-5-(3-dipropylcarbamoyl-benzoylamino)Show More⌵

Mol. Formula:
C33H45F2N3O6

M.W.:
617.73

Type:
Small molecule

AlogP:
4.72

Polar Surface Area:
136.04

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA295109

Name:
N-{(R)-1-((S)-(S)-3,5-Difluoro-benzyl)-2-hydroxy-4-[(2S,4R)-3-methoxy-5-((RShow More⌵

Mol. Formula:
C36H51F2N3O6

M.W.:
659.81

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
117.20

HBA:
6

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA43962

Name:
N-[(R)-4-Benzylcarbamoyl-1-((S)-(S)-3,5-difluoro-benzyl)-2-hydroxy-hexyl]-NShow More⌵

Mol. Formula:
C35H43F2N3O4

M.W.:
607.74