Compounds

Type:
Unknown

AlogP:
4.59

Polar Surface Area:
79.90

HBA:
5

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4632870

Name:
(2S)-N-[1-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-2-oxo-spiro[3,5-dihShow More⌵

Mol. Formula:
C35H34N6O3

M.W.:
586.70

3 activity values

Type:
Unknown

AlogP:
4.35

Polar Surface Area:
123.18

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4589516

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-N-benzhydryl-7-(cyanomethyl)-5-oxoShow More⌵

Mol. Formula:
C29H36ClN5O3

M.W.:
538.09

Type:
Unknown

AlogP:
2.80

Polar Surface Area:
128.32

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA4587866

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-7-((3-(1-(((3S,6S,7R,9aS)-6-((S)-2Show More⌵

Mol. Formula:
C61H78Cl2N12O7

M.W.:
1162.28

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4582246

Name:
(3S,6S,10aS)-N-((S)-(1-benzyl-1H-1,2,3-triazol-4-yl)(phenyl)methyl)-6-((S)-Show More⌵

Mol. Formula:
C31H39N7O3

M.W.:
557.70

Type:
Unknown

AlogP:
2.56

Polar Surface Area:
121.25

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4575701

Name:
(3S,6S,10aS)-6-((S)-2-(methylamino)propanamido)-N-((1S)-(1-(4-(4-(4-(4-((1SShow More⌵

Mol. Formula:
C62H84N14O6

M.W.:
1121.45

3 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4571036

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-N-benzhydryl-7-((3-ethylthioureidoShow More⌵

Mol. Formula:
C31H43ClN6O3S

M.W.:
615.24

Type:
Unknown

AlogP:
2.37

Polar Surface Area:
128.59

HBA:
5

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4569707

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-N-benzhydryl-7-(methylsulfonamidomShow More⌵

Mol. Formula:
C29H40ClN5O5S

M.W.:
606.19

Type:
Unknown

AlogP:
1.43

Polar Surface Area:
150.70

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA4564348

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-7-((1-(((3S,6S,7R,9aS)-6-((S)-2-amShow More⌵

Mol. Formula:
C59H74Cl2N12O7

M.W.:
1134.22

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4557710

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-7-(azidomethyl)-N-benzhydryl-5-oxoShow More⌵

Mol. Formula:
C30H36F3N7O5

M.W.:
631.66

8 activity values

3 unique targets

Type:
Unknown

AlogP:
3.19

Polar Surface Area:
153.29

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4555627

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-N-benzhydryl-7-((benzyl(methyl)amiShow More⌵

Mol. Formula:
C36H46ClN5O3

M.W.:
632.25

Type:
Unknown

AlogP:
4.02

Polar Surface Area:
107.77

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4555169

Name:
4-((S)-3-((S)-2-((2,3-Dihydro-1H-inden-2-yl)-carbamoyl)pyrrolidin-1-yl)-2-(Show More⌵

Mol. Formula:
C27H33FN4O6S

M.W.:
560.65

10 activity values

3 unique targets

Type:
Unknown

AlogP:
1.19

Polar Surface Area:
133.91

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA4552544

Name:
(3S,6S,7R,9aS)-N-((S)-2-(2-(3-allyl-2-hydroxybenzylidene)hydrazinyl)-2-oxo-Show More⌵

Mol. Formula:
C42H51N7O6

M.W.:
749.91

22 activity values

5 unique targets

Type:
Unknown

AlogP:
3.50

Polar Surface Area:
181.33

HBA:
8

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA4550239

Name:
((3S,6S,7S,9aS)-6-((S)-2-aminobutanamido)-3-(benzhydrylcarbamoyl)-5-oxooctaShow More⌵

Mol. Formula:
C37H41F3N4O7

M.W.:
710.75

Type:
Unknown

AlogP:
3.74

Polar Surface Area:
130.83

HBA:
6

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4545874

Name:
4-((S)-3-((S)-2-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)pyrrolidin-Show More⌵

Mol. Formula:
C27H34FN5O7S

M.W.:
591.66

32 activity values

Type:
Unknown

AlogP:
0.12

Polar Surface Area:
177.00

HBA:
8

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA4540222

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-N-benzhydryl-7-((4-methylphenylsulShow More⌵

Mol. Formula:
C35H44ClN5O5S

M.W.:
682.29

Type:
Unknown

AlogP:
3.17

Polar Surface Area:
150.70

HBA:
6

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4539732

Name:
(3S,6S,7S,9aS)-N-benzhydryl-7-(hydroxymethyl)-6-((R)-2-(methylamino)-3-phenShow More⌵

Mol. Formula:
C35H42N4O6

M.W.:
614.74

Type:
Unknown

AlogP:
2.97

Polar Surface Area:
110.77

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4531301

Name:
(3S,6S,7R,9aS)-7-((2-aminoacetamido)methyl)-6-((S)-2-aminobutanamido)-N-benShow More⌵

Mol. Formula:
C30H42Cl2N6O4

M.W.:
621.61

Type:
Unknown

AlogP:
0.96

Polar Surface Area:
159.65

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA4530331

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-N-benzhydryl-7-((diethylamino)methShow More⌵

Mol. Formula:
C32H46ClN5O3

M.W.:
584.20

Type:
Unknown

AlogP:
3.23

Polar Surface Area:
107.77

HBA:
5

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA4526444

Name:
(3S,6S,7R,9aS)-6-((S)-2-aminobutanamido)-N-benzhydryl-7-(guanidinomethyl)-5Show More⌵

Mol. Formula:
C29H40ClN7O3

M.W.:
570.14