Compounds

Type:
Unknown

AlogP:
6.66

Polar Surface Area:
74.68

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4469845

Name:
(2R,3R,4S,5R)-2-(3,4-dichlorophenyl)-4-(hexylthio)-5-propyl-1-tosylpyrrolidShow More⌵

Mol. Formula:
C27H35Cl2NO4S2

M.W.:
572.62

3 activity values

Type:
Unknown

AlogP:
7.60

Polar Surface Area:
74.68

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA4456846

Name:
(2R,3R,4S,5R)-2-(4-bromophenyl)-5-ethyl-4-(hexylthio)-1-tosylpyrrolidine-3-Show More⌵

Mol. Formula:
C26H34BrNO4S2

M.W.:
568.60

3 activity values

Type:
Unknown

AlogP:
6.66

Polar Surface Area:
74.68

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA4443727

Name:
(2R,3R,4S,5R)-4-(3-tert-butoxy-3-oxopropylthio)-2-(3-chlorophenyl)-5-(cycloShow More⌵

Mol. Formula:
C31H40ClNO6S2

M.W.:
622.25

5 activity values

Type:
Unknown

AlogP:
6.88

Polar Surface Area:
100.98

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3350692

Name:
(S)-2-[((S)-2-{1-[(S)-2-((R)-2,6-Diamino-hexanoylamino)-2-mercapto-acetyl]-Show More⌵

Mol. Formula:
C29H44N6O6S2

M.W.:
636.84

Type:
Protein

AlogP:
0.12

Polar Surface Area:
188.16

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3350314

Name:
(S)-2-[((S)-2-{1-[(S)-2-((R)-2,6-Diamino-hexanoylamino)-2-mercapto-acetyl]-Show More⌵

Mol. Formula:
C29H46N6O6S2

M.W.:
638.86

2 activity values

Type:
Protein

AlogP:
0.27

Polar Surface Area:
196.95

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3216642

Name:
(S)-2-((S)-2-{(S)-2-[(3-Hydroxy-pyridin-2-ylmethyl)-amino]-3-methyl-butyrylShow More⌵

Mol. Formula:
C25H36Cl2N4O5S

M.W.:
575.56

Type:
Protein

AlogP:
1.95

Polar Surface Area:
140.65

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA3215527

Name:
(S)-2-{(S)-2-[(S)-2-(5-Chloro-2-hydroxy-benzylamino)-3-methyl-butylamino]-3Show More⌵

Mol. Formula:
C26H39Cl4N3O4S

M.W.:
631.49

Type:
Small molecule

AlogP:
3.68

Polar Surface Area:
110.69

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA2373072

Name:
5-Oxo-pyrrolidine-2-carboxylic acid [(R)-1-[(R)-1-{(R)-2-benzyloxy-1-[(R)-1Show More⌵

Mol. Formula:
C51H56N10O9

M.W.:
953.07

Type:
Protein

AlogP:
1.92

Polar Surface Area:
280.62

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA2373068

Name:
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-Show More⌵

Mol. Formula:
C41H47N9O8S

M.W.:
825.95

Type:
Protein

AlogP:
1.56

Polar Surface Area:
251.52

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2373059

Name:
[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-Show More⌵

Mol. Formula:
C41H47N9O8

M.W.:
793.88

Type:
Protein

AlogP:
1.65

Polar Surface Area:
251.52

HBA:
9

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA2373058

Name:
N-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-Show More⌵

Mol. Formula:
C42H47N9O10

M.W.:
837.89

Type:
Protein

AlogP:
1.11

Polar Surface Area:
288.82

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2371610

Name:
(S)-2-{2-[(S)-2-((R)-2-Amino-3-mercapto-propionylamino)-3-methyl-butyrylamiShow More⌵

Mol. Formula:
C21H32N4O5S2

M.W.:
484.64

Type:
Protein

AlogP:
0.56

Polar Surface Area:
150.62

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA2115488

Name:
[(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-Show More⌵

Mol. Formula:
C47H51N9O9

M.W.:
885.98

4 activity values

Type:
Protein

AlogP:
2.58

Polar Surface Area:
271.75

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2115486

Name:
[(R)-1-((R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-Show More⌵

Mol. Formula:
C47H51N9O8

M.W.:
869.98

Type:
Protein

AlogP:
2.88

Polar Surface Area:
251.52

HBA:
9

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2115458

Name:
(S)-2-[((S)-2-{1-[(S)-2-((R)-2,6-Diamino-hexanoylamino)-2-mercapto-acetyl]-Show More⌵

Mol. Formula:
C28H42N6O6S2

M.W.:
622.81

Type:
Protein

AlogP:
0.08

Polar Surface Area:
188.16

HBA:
9

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA2115457

Name:
(S)-2-[((S)-2-{(S)-2-[(S)-2-((R)-2,6-Diamino-hexanoylamino)-2-mercapto-acetShow More⌵

Mol. Formula:
C28H44N6O6S2

M.W.:
624.83

Type:
Protein

AlogP:
0.23

Polar Surface Area:
196.95

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2115094

Name:
[(R)-1-[(R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-Show More⌵

Mol. Formula:
C47H51N9O9

M.W.:
885.98

Type:
Protein

AlogP:
2.58

Polar Surface Area:
271.75

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2115092

Name:
[(R)-1-((R)-1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-Show More⌵

Mol. Formula:
C47H51N9O8

M.W.:
869.98

Type:
Protein

AlogP:
2.88

Polar Surface Area:
251.52

HBA:
9

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA2115025

Name:
(S)-2-[((S)-2-{(S)-2-[(S)-2-((R)-2,6-Diamino-hexanoylamino)-2-mercapto-acetShow More⌵

Mol. Formula:
C28H44N6O6S2

M.W.:
624.83

2 activity values